1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one

C14H18ClNO — CID 83980778

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one
SMILESCCC(=O)C1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO/c1-2-14(17)12-7-8-16(10-12)9-11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3
InChIKeyZGKWSYVKNSCWAQ-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.14
Rot. Bonds4

About 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one

1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one (PubChem CID 83980778) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one
PubChem CID83980778
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one
SMILESCCC(=O)C1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO/c1-2-14(17)12-7-8-16(10-12)9-11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3
InChIKeyZGKWSYVKNSCWAQ-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83986150
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94008875
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
N-tert-butyl-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43918460
1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980773
(3R)-1-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 118058321

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one (CID 83980778) is 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one is CCC(=O)C1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one?
The InChIKey is ZGKWSYVKNSCWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-2-14(17)12-7-8-16(10-12)9-11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one?
1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one has a molecular weight of 251.76 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 83980778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).