(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide

C23H25ClN2O4 — CID 93154199

IUPAC(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NC2CC2)c(OC)c1
InChIInChI=1S/C23H25ClN2O4/c1-29-17-8-9-18(21(11-17)30-2)19-12-26(13-20(19)22(27)25-16-6-7-16)23(28)14-4-3-5-15(24)10-14/h3-5,8-11,16,19-20H,6-7,12-13H2,1-2H3,(H,25,27)/t19-,20+/m1/s1
InChIKeyXEOGKGGHBBLYAV-UXHICEINSA-N
MW428.92 g/mol
LogP3.49
Rot. Bonds6

About (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide

(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93154199) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93154199
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NC2CC2)c(OC)c1
InChIInChI=1S/C23H25ClN2O4/c1-29-17-8-9-18(21(11-17)30-2)19-12-26(13-20(19)22(27)25-16-6-7-16)23(28)14-4-3-5-15(24)10-14/h3-5,8-11,16,19-20H,6-7,12-13H2,1-2H3,(H,25,27)/t19-,20+/m1/s1
InChIKeyXEOGKGGHBBLYAV-UXHICEINSA-N
XLogP3.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151873
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680772
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
[(3R,4R)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154903
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
N-cyclopropyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826733
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 42826669
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154059

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93154199) is (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is COc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NC2CC2)c(OC)c1.
What is the InChIKey of (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is XEOGKGGHBBLYAV-UXHICEINSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-29-17-8-9-18(21(11-17)30-2)19-12-26(13-20(19)22(27)25-16-6-7-16)23(28)14-4-3-5-15(24)10-14/h3-5,8-11,16,19-20H,6-7,12-13H2,1-2H3,(H,25,27)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).