(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide

C25H26N2O4S — CID 93152235

IUPAC(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C25H26N2O4S/c1-30-21-11-6-10-18(23(21)31-2)19-15-27(25(29)22-12-7-13-32-22)16-20(19)24(28)26-14-17-8-4-3-5-9-17/h3-13,19-20H,14-16H2,1-2H3,(H,26,28)/t19-,20-/m0/s1
InChIKeyIRMPPNOXMPYZDI-PMACEKPBSA-N
MW450.56 g/mol
LogP3.94
Rot. Bonds7

About (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide

(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 93152235) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
PubChem CID93152235
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C25H26N2O4S/c1-30-21-11-6-10-18(23(21)31-2)19-15-27(25(29)22-12-7-13-32-22)16-20(19)24(28)26-14-17-8-4-3-5-9-17/h3-13,19-20H,14-16H2,1-2H3,(H,26,28)/t19-,20-/m0/s1
InChIKeyIRMPPNOXMPYZDI-PMACEKPBSA-N
XLogP3.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152232
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174
4-(2-methoxyphenyl)-N-(2-methylpropyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 42681001
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152275
(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93152374
(3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152281
(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152841
(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152288
N-cyclopropyl-4-(2-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 42681016
1-(thiophene-2-carbonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide
CID 90511251
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151797
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide (CID 93152235) is (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide is COc1cccc([C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C(=O)NCc2ccccc2)c1OC.
What is the InChIKey of (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is IRMPPNOXMPYZDI-PMACEKPBSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-30-21-11-6-10-18(23(21)31-2)19-15-27(25(29)22-12-7-13-32-22)16-20(19)24(28)26-14-17-8-4-3-5-9-17/h3-13,19-20H,14-16H2,1-2H3,(H,26,28)/t19-,20-/m0/s1.
What are the key properties of (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide?
(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).