1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone

C13H16ClNO — CID 166404042

IUPAC1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C13H16ClNO/c14-9-13(16)15-7-6-12(10-15)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeySKKZCPIAZCWGFR-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.32
Rot. Bonds3

About 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone

1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone (PubChem CID 166404042) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
PubChem CID166404042
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C13H16ClNO/c14-9-13(16)15-7-6-12(10-15)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeySKKZCPIAZCWGFR-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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 ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110025511
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 19961796
cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553927
2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
CID 108506967
5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124701503
1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone
CID 66567085
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
2-hydroxy-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 110269394
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone?
The IUPAC name of 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone (CID 166404042) is 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone.
What is the SMILES notation for 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone?
The canonical SMILES for 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone is O=C(CCl)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone?
The InChIKey is SKKZCPIAZCWGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-9-13(16)15-7-6-12(10-15)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone?
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone has a molecular weight of 237.73 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone is sourced from PubChem (CID 166404042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).