2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone

C12H13Cl2NO — CID 162743616

IUPAC2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone
SMILESO=C(CCl)[C@H]1CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl2NO/c13-8-12(16)11-2-1-7-15(11)10-5-3-9(14)4-6-10/h3-6,11H,1-2,7-8H2/t11-/m1/s1
InChIKeyGAXHIPQPMAFZSB-LLVKDONJSA-N
MW258.15 g/mol
LogP3.12
Rot. Bonds3

About 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone

2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone (PubChem CID 162743616) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone
PubChem CID162743616
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone
SMILESO=C(CCl)[C@H]1CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl2NO/c13-8-12(16)11-2-1-7-15(11)10-5-3-9(14)4-6-10/h3-6,11H,1-2,7-8H2/t11-/m1/s1
InChIKeyGAXHIPQPMAFZSB-LLVKDONJSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
2-chloro-1-[(2R)-1-phenylazetidin-2-yl]ethanone
CID 164769489
(2S)-N-benzyl-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 90115301
1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966557
(2S)-1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)propan-2-yl]pyrrolidine-2-carboxamide
CID 46844065
N-(1-acetylpiperidin-4-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 75218553
(2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 46844122
1-(4-chlorophenyl)-2-methylpyrrolidine
CID 67847913
3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one
CID 132966507
1-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 75218836
2-[(2S)-1-[4-[(4-chlorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetamide
CID 163906942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone (CID 162743616) is 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone is O=C(CCl)[C@H]1CCCN1c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone?
The InChIKey is GAXHIPQPMAFZSB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c13-8-12(16)11-2-1-7-15(11)10-5-3-9(14)4-6-10/h3-6,11H,1-2,7-8H2/t11-/m1/s1.
What are the key properties of 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone?
2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone has a molecular weight of 258.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 162743616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).