3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C14H17Cl2NO — CID 62727780

IUPAC3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(CCl)C(=O)N1CCCC1c1ccccc1Cl
InChIInChI=1S/C14H17Cl2NO/c1-10(9-15)14(18)17-8-4-7-13(17)11-5-2-3-6-12(11)16/h2-3,5-6,10,13H,4,7-9H2,1H3
InChIKeyHCYYCBOVVNISRW-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.88
Rot. Bonds3

About 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one

3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 62727780) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID62727780
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(CCl)C(=O)N1CCCC1c1ccccc1Cl
InChIInChI=1S/C14H17Cl2NO/c1-10(9-15)14(18)17-8-4-7-13(17)11-5-2-3-6-12(11)16/h2-3,5-6,10,13H,4,7-9H2,1H3
InChIKeyHCYYCBOVVNISRW-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.88
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

3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 62727967
4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 103497807
2-amino-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872447
(2R)-2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 94196270
2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47330063
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674060
azetidin-3-yl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 124515538
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 120739628

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 62727780) is 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(CCl)C(=O)N1CCCC1c1ccccc1Cl.
What is the InChIKey of 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is HCYYCBOVVNISRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-10(9-15)14(18)17-8-4-7-13(17)11-5-2-3-6-12(11)16/h2-3,5-6,10,13H,4,7-9H2,1H3.
What are the key properties of 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 286.20 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 62727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).