1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone

C9H14ClNO — CID 70337884

IUPAC1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone
SMILESCC(=O)[C@H]1NCC2CC(Cl)CC21
InChIInChI=1S/C9H14ClNO/c1-5(12)9-8-3-7(10)2-6(8)4-11-9/h6-9,11H,2-4H2,1H3/t6?,7?,8?,9-/m1/s1
InChIKeyVJDSIBXTEUASRZ-RLKGBJSKSA-N
MW187.67 g/mol
LogP1.18
Rot. Bonds1

About 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone

1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone (PubChem CID 70337884) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone
PubChem CID70337884
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone
SMILESCC(=O)[C@H]1NCC2CC(Cl)CC21
InChIInChI=1S/C9H14ClNO/c1-5(12)9-8-3-7(10)2-6(8)4-11-9/h6-9,11H,2-4H2,1H3/t6?,7?,8?,9-/m1/s1
InChIKeyVJDSIBXTEUASRZ-RLKGBJSKSA-N
XLogP1.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone (CID 70337884) is 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone is CC(=O)[C@H]1NCC2CC(Cl)CC21.
What is the InChIKey of 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone?
The InChIKey is VJDSIBXTEUASRZ-RLKGBJSKSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-5(12)9-8-3-7(10)2-6(8)4-11-9/h6-9,11H,2-4H2,1H3/t6?,7?,8?,9-/m1/s1.
What are the key properties of 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone?
1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone has a molecular weight of 187.67 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-chloro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]ethanone is sourced from PubChem (CID 70337884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).