1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C20H22ClNO2 — CID 94080739

IUPAC1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClNO2/c1-24-16-11-8-15(9-12-16)10-13-20(23)22-14-4-7-19(22)17-5-2-3-6-18(17)21/h2-3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1H3/t19-/m0/s1
InChIKeyAWEHWQPKTFZFLZ-IBGZPJMESA-N
MW343.85 g/mol
LogP4.64
Rot. Bonds5

About 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 94080739) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID94080739
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClNO2/c1-24-16-11-8-15(9-12-16)10-13-20(23)22-14-4-7-19(22)17-5-2-3-6-18(17)21/h2-3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1H3/t19-/m0/s1
InChIKeyAWEHWQPKTFZFLZ-IBGZPJMESA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 158306492
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95053492
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997608
[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 51611901
N-[4-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 87028050
3-(2,5-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 55888907

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 94080739) is 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC[C@H]2c2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is AWEHWQPKTFZFLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-24-16-11-8-15(9-12-16)10-13-20(23)22-14-4-7-19(22)17-5-2-3-6-18(17)21/h2-3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 343.85 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 94080739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).