1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone

C13H16ClNO — CID 164769335

IUPAC1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
SMILESO=C(CCl)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16ClNO/c14-8-13(16)12-6-7-15(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m0/s1
InChIKeyXVCAJLNRTHFCTJ-LBPRGKRZSA-N
MW237.73 g/mol
LogP2.32
Rot. Bonds4

About 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone

1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone (PubChem CID 164769335) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
PubChem CID164769335
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
SMILESO=C(CCl)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16ClNO/c14-8-13(16)12-6-7-15(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m0/s1
InChIKeyXVCAJLNRTHFCTJ-LBPRGKRZSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 59669005
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone?
The IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone (CID 164769335) is 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone?
The canonical SMILES for 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone is O=C(CCl)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone?
The InChIKey is XVCAJLNRTHFCTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-8-13(16)12-6-7-15(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m0/s1.
What are the key properties of 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone?
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone has a molecular weight of 237.73 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone is sourced from PubChem (CID 164769335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).