(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide

C28H30N2O4 — CID 97479093

IUPAC(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)Cc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c1-33-22-13-14-26(34-2)23(16-22)24-18-30(27(31)15-20-9-5-3-6-10-20)19-25(24)28(32)29-17-21-11-7-4-8-12-21/h3-14,16,24-25H,15,17-19H2,1-2H3,(H,29,32)/t24-,25-/m0/s1
InChIKeyJBFHHIZOZAWKHW-DQEYMECFSA-N
MW458.56 g/mol
LogP3.80
Rot. Bonds8

About (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide

(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide (PubChem CID 97479093) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
PubChem CID97479093
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)Cc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c1-33-22-13-14-26(34-2)23(16-22)24-18-30(27(31)15-20-9-5-3-6-10-20)19-25(24)28(32)29-17-21-11-7-4-8-12-21/h3-14,16,24-25H,15,17-19H2,1-2H3,(H,29,32)/t24-,25-/m0/s1
InChIKeyJBFHHIZOZAWKHW-DQEYMECFSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150987
(3R,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150989
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
4-(2-methoxyphenyl)-1-(2-phenylacetyl)-N-propylpyrrolidine-3-carboxamide
CID 42681035
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 42680269

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide (CID 97479093) is (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@@H]2CN(C(=O)Cc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2)c1.
What is the InChIKey of (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide?
The InChIKey is JBFHHIZOZAWKHW-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-33-22-13-14-26(34-2)23(16-22)24-18-30(27(31)15-20-9-5-3-6-10-20)19-25(24)28(32)29-17-21-11-7-4-8-12-21/h3-14,16,24-25H,15,17-19H2,1-2H3,(H,29,32)/t24-,25-/m0/s1.
What are the key properties of (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide?
(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97479093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).