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Methyl (2S)-5-[(Z)-cyano-[(5S)-5-methoxycarbonylpyrrolidin-2-ylidene]methyl]-3,4-dihydro-2H-pyrrole-2-carboxylate

PubChem CID
643219
Structure
Methyl (2S)-5-[(Z)-cyano-[(5S)-5-methoxycarbonylpyrrolidin-2-ylidene]methyl]-3,4-dihydro-2H-pyrrole-2-carboxylate_small.png
Methyl (2S)-5-[(Z)-cyano-[(5S)-5-methoxycarbonylpyrrolidin-2-ylidene]methyl]-3,4-dihydro-2H-pyrrole-2-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • 105251-49-8
  • Methyl (2S)-5-[(Z)-cyano-[(5S)-5-methoxycarbonylpyrrolidin-2-ylidene]methyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
  • Semicorrin chiral ligand 1
  • DTXSID80349126
Molecular Weight
291.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-01-25
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl (2S)-5-[(Z)-cyano-[(5S)-5-methoxycarbonylpyrrolidin-2-ylidene]methyl]-3,4-dihydro-2H-pyrrole-2-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-5-[(Z)-cyano-[(5S)-5-methoxycarbonylpyrrolidin-2-ylidene]methyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C14H17N3O4/c1-20-13(18)11-5-3-9(16-11)8(7-15)10-4-6-12(17-10)14(19)21-2/h11-12,16H,3-6H2,1-2H3/b9-8+/t11-,12-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

HEMMGWQVSFWCAQ-OMJLJAAMSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

COC(=O)[C@@H]1CC/C(=C(/C#N)\C2=N[C@@H](CC2)C(=O)OC)/N1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H17N3O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

105251-49-8

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
291.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
291.12190603 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
291.12190603 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
101 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
570
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
448435
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
448435
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Classification

7.1 UN GHS Classification

7.2 EPA DSSTox Classification

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS