2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

C13H16ClNO2 — CID 51889844

IUPAC2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc([C@@H]2CCCN2C(=O)CCl)c1
InChIInChI=1S/C13H16ClNO2/c1-17-11-5-2-4-10(8-11)12-6-3-7-15(12)13(16)9-14/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyZQQWOJHESAIQJL-LBPRGKRZSA-N
MW253.73 g/mol
LogP2.60
Rot. Bonds3

About 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 51889844) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID51889844
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc([C@@H]2CCCN2C(=O)CCl)c1
InChIInChI=1S/C13H16ClNO2/c1-17-11-5-2-4-10(8-11)12-6-3-7-15(12)13(16)9-14/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyZQQWOJHESAIQJL-LBPRGKRZSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.60
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

bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 51688220
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114
4-chloro-N-[3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 46536620
2-(2,3-dihydro-1H-inden-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 75866663
5-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 82013930
2-[[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetamide
CID 94454003
3-[3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 51982733
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 51889844) is 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1cccc([C@@H]2CCCN2C(=O)CCl)c1.
What is the InChIKey of 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZQQWOJHESAIQJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-11-5-2-4-10(8-11)12-6-3-7-15(12)13(16)9-14/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m0/s1.
What are the key properties of 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 253.73 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 51889844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).