1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C21H24ClNO4 — CID 70088907

IUPAC1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(C)=O)C[C@H]2c2cccc(OC)c2Cl)cc1OC
InChIInChI=1S/C21H24ClNO4/c1-13(24)23-11-16(14-8-9-18(25-2)20(10-14)27-4)17(12-23)15-6-5-7-19(26-3)21(15)22/h5-10,16-17H,11-12H2,1-4H3/t16-,17-/m0/s1
InChIKeyBZSPSLATXUNIIL-IRXDYDNUSA-N
MW389.88 g/mol
LogP4.10
Rot. Bonds5

About 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 70088907) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID70088907
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(C)=O)C[C@H]2c2cccc(OC)c2Cl)cc1OC
InChIInChI=1S/C21H24ClNO4/c1-13(24)23-11-16(14-8-9-18(25-2)20(10-14)27-4)17(12-23)15-6-5-7-19(26-3)21(15)22/h5-10,16-17H,11-12H2,1-4H3/t16-,17-/m0/s1
InChIKeyBZSPSLATXUNIIL-IRXDYDNUSA-N
XLogP4.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 19959696
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone
CID 101366783
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
1-[4-amino-3-(3-fluoro-4-methoxyphenyl)piperidin-1-yl]ethanone
CID 82625034
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
2-(3,4-dimethoxyphenyl)cyclopropane-1-carbaldehyde
CID 22347501
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 10266977
6-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylic acid
CID 69054465
2-chloro-4-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)pyrrolidine
CID 139798872
methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
CID 165395770

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 70088907) is 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc([C@@H]2CN(C(C)=O)C[C@H]2c2cccc(OC)c2Cl)cc1OC.
What is the InChIKey of 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BZSPSLATXUNIIL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-13(24)23-11-16(14-8-9-18(25-2)20(10-14)27-4)17(12-23)15-6-5-7-19(26-3)21(15)22/h5-10,16-17H,11-12H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 389.88 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(2-chloro-3-methoxyphenyl)-4-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70088907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).