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

C23H27ClN2O5 — CID 93152229

IUPAC(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C23H27ClN2O5/c1-29-11-10-25-22(27)19-14-26(23(28)15-6-4-7-16(24)12-15)13-18(19)17-8-5-9-20(30-2)21(17)31-3/h4-9,12,18-19H,10-11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m0/s1
InChIKeyWTBGMDUPDQOUPA-RBUKOAKNSA-N
MW446.93 g/mol
LogP2.98
Rot. Bonds8

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

(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 93152229) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
PubChem CID93152229
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C23H27ClN2O5/c1-29-11-10-25-22(27)19-14-26(23(28)15-6-4-7-16(24)12-15)13-18(19)17-8-5-9-20(30-2)21(17)31-3/h4-9,12,18-19H,10-11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m0/s1
InChIKeyWTBGMDUPDQOUPA-RBUKOAKNSA-N
XLogP2.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149993
4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431
(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 93152392
(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152900
(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93152374
4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
(3R,4R)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151873
(3S,4R)-1-benzoyl-4-(2-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93152787

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (CID 93152229) is (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is COCCNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is WTBGMDUPDQOUPA-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-29-11-10-25-22(27)19-14-26(23(28)15-6-4-7-16(24)12-15)13-18(19)17-8-5-9-20(30-2)21(17)31-3/h4-9,12,18-19H,10-11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 446.93 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).