2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one

C16H22ClNO — CID 59670883

IUPAC2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
SMILESCC(C)C(=O)C(CN1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO/c1-12(2)16(19)15(11-18-9-3-4-10-18)13-5-7-14(17)8-6-13/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyARXFSHBVMHFIAJ-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.74
Rot. Bonds5

About 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one

2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one (PubChem CID 59670883) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
PubChem CID59670883
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
SMILESCC(C)C(=O)C(CN1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO/c1-12(2)16(19)15(11-18-9-3-4-10-18)13-5-7-14(17)8-6-13/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyARXFSHBVMHFIAJ-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one
CID 59670900
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one
CID 66767073
(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 59670677
2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 71133249
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
CID 58458387
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
CID 143606919
(2R)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpentan-3-one;2-[[(2S)-2-(4-chlorophenyl)-4-methyl-3-oxopentyl]amino]-N-methylacetamide
CID 162072273
1-[(2R)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperidin-4-ol
CID 58458342
1-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperidin-4-ol
CID 58458138

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one (CID 59670883) is 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one is CC(C)C(=O)C(CN1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one?
The InChIKey is ARXFSHBVMHFIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-12(2)16(19)15(11-18-9-3-4-10-18)13-5-7-14(17)8-6-13/h5-8,12,15H,3-4,9-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one?
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one has a molecular weight of 279.81 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one is sourced from PubChem (CID 59670883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).