1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

C14H18ClNO — CID 23588935

IUPAC1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO/c1-10(2)12-7-14(17)16(9-12)8-11-3-5-13(15)6-4-11/h3-6,10,12H,7-9H2,1-2H3
InChIKeyQCNQWNBTSPEOAK-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.34
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 23588935) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID23588935
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO/c1-10(2)12-7-14(17)16(9-12)8-11-3-5-13(15)6-4-11/h3-6,10,12H,7-9H2,1-2H3
InChIKeyQCNQWNBTSPEOAK-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde
CID 97182063
1-ethyl-4-propan-2-ylpyrrolidin-2-one
CID 122470396
1-benzyl-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one
CID 141420568
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104510877
1-[(4-hydrazinyl-3-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512786
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512610
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
1-[[5-(ethylaminomethyl)furan-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104511464
2-[(4S)-2-oxo-4-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 97000523

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (CID 23588935) is 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is QCNQWNBTSPEOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10(2)12-7-14(17)16(9-12)8-11-3-5-13(15)6-4-11/h3-6,10,12H,7-9H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 251.76 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 23588935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).