1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C20H22ClNO3 — CID 94041159

IUPAC1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H22ClNO3/c1-24-18-10-5-14(12-19(18)25-2)13-20(23)22-11-3-4-17(22)15-6-8-16(21)9-7-15/h5-10,12,17H,3-4,11,13H2,1-2H3/t17-/m0/s1
InChIKeyZBPLUUQEHLETRE-KRWDZBQOSA-N
MW359.85 g/mol
LogP4.26
Rot. Bonds5

About 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 94041159) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID94041159
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H22ClNO3/c1-24-18-10-5-14(12-19(18)25-2)13-20(23)22-11-3-4-17(22)15-6-8-16(21)9-7-15/h5-10,12,17H,3-4,11,13H2,1-2H3/t17-/m0/s1
InChIKeyZBPLUUQEHLETRE-KRWDZBQOSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
2-(3,4-dimethoxyphenyl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 20895626
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 94080637
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125145404
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 94041159) is 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is ZBPLUUQEHLETRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-24-18-10-5-14(12-19(18)25-2)13-20(23)22-11-3-4-17(22)15-6-8-16(21)9-7-15/h5-10,12,17H,3-4,11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 359.85 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 94041159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).