1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone

C13H16ClNO — CID 83980928

IUPAC1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClNO/c1-10(16)12-5-6-15(9-12)8-11-3-2-4-13(14)7-11/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyGGEOUDGLOKNSEO-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.75
Rot. Bonds3

About 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone

1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone (PubChem CID 83980928) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
PubChem CID83980928
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClNO/c1-10(16)12-5-6-15(9-12)8-11-3-2-4-13(14)7-11/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyGGEOUDGLOKNSEO-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide
CID 125014572
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83986150
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
1-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53284862
1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917655
1-[(3-chlorophenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide
CID 1096606
ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920591

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone (CID 83980928) is 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone is CC(=O)C1CCN(Cc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone?
The InChIKey is GGEOUDGLOKNSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10(16)12-5-6-15(9-12)8-11-3-2-4-13(14)7-11/h2-4,7,12H,5-6,8-9H2,1H3.
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone?
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone has a molecular weight of 237.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 83980928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).