Benzyl 3-aminopyrrolidine-1-carboxylate hydrochloride
PubChem CID
22344500
Structure
Molecular Formula
Synonyms
- 1159822-27-1
- benzyl 3-aminopyrrolidine-1-carboxylate hydrochloride
- 1-Cbz-3-aminopyrrolidine hydrochloride
- 1-Cbz-3-Aminopyrrolidine HCl
- MFCD09955427
Molecular Weight
256.73 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2007-12-05
- Modify:2024-12-28
Chemical Structure Depiction
3D Conformer of Parent
benzyl 3-aminopyrrolidine-1-carboxylate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C12H16N2O2.ClH/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
QNQVBYGRFHOBNO-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1CN(CC1N)C(=O)OCC2=CC=CC=C2.Cl
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C12H17ClN2O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 1159822-27-1
- benzyl 3-aminopyrrolidine-1-carboxylate hydrochloride
- 1-Cbz-3-aminopyrrolidine hydrochloride
- 1-Cbz-3-Aminopyrrolidine HCl
- MFCD09955427
- 1-Pyrrolidinecarboxylic acid, 3-amino-, phenylmethyl ester, hydrochloride (1:1)
- benzyl 3-aminopyrrolidine-1-carboxylate;hydrochloride
- benzyl 3-aminopyrrolidine-1-carboxylate, HCl
- 3-Aminopyrrolidine-1-carboxylic acid benzyl ester hydrochloride
- C12H17ClN2O2
- Benzyl3-aminopyrrolidine-1-carboxylatehydrochloride
- SCHEMBL6175666
- 3-AMINO-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER hydrochloride
- AKOS015919557
- 1-Cbz-pyrrolidin-3-amine Hydrochloride
- AS-18179
- SY006833
- SY113599
- Benzyl 3-aminopyrrolidine-1-carboxylate HCl
- DB-011318
- CS-0156235
- (R)-benzyl 3-aminopyrrolidine-1-carboxylate hydrochloride
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
256.73 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
256.0978555 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
256.0978555 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
239
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QNQVBYGRFHOBNO-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1-Pyrrolidinecarboxylic acid, 3-amino-, phenylmethyl ester, hydrochloride (1:1)https://commonchemistry.cas.org/detail?cas_rn=1159822-27-1
- PubChem
- PATENTSCOPE (WIPO)SID 404212749https://pubchem.ncbi.nlm.nih.gov/substance/404212749
CONTENTS