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[1-(2-Chloro-acetyl)-piperidin-2-ylmethyl]-cyclopropyl-carbamic acid benzyl ester

PubChem CID
66566648
Structure
[1-(2-Chloro-acetyl)-piperidin-2-ylmethyl]-cyclopropyl-carbamic acid benzyl ester_small.png
[1-(2-Chloro-acetyl)-piperidin-2-ylmethyl]-cyclopropyl-carbamic acid benzyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 1353981-67-5
  • [1-(2-Chloro-acetyl)-piperidin-2-ylmethyl]-cyclopropyl-carbamic acid benzyl ester
  • Benzyl ((1-(2-chloroacetyl)piperidin-2-yl)methyl)(cyclopropyl)carbamate
  • Benzyl((1-(2-chloroacetyl)piperidin-2-yl)methyl)(cyclopropyl)carbamate
  • DB-249081
Molecular Weight
364.9 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2012-11-16
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[1-(2-Chloro-acetyl)-piperidin-2-ylmethyl]-cyclopropyl-carbamic acid benzyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl N-[[1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-cyclopropylcarbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C19H25ClN2O3/c20-12-18(23)21-11-5-4-8-17(21)13-22(16-9-10-16)19(24)25-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

OVVRWZFUIMYDBH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1CCN(C(C1)CN(C2CC2)C(=O)OCC3=CC=CC=C3)C(=O)CCl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H25ClN2O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
364.1553704 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
364.1553704 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
49.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
464
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Information Sources

CONTENTS