(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

C25H32N2O3 — CID 93154415

IUPAC(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)CC(C)C)C[C@@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C25H32N2O3/c1-18(2)13-24(28)27-16-22(20-11-8-12-21(14-20)30-4)23(17-27)25(29)26(3)15-19-9-6-5-7-10-19/h5-12,14,18,22-23H,13,15-17H2,1-4H3/t22-,23-/m0/s1
InChIKeyRWPCPOPVYIEXML-GOTSBHOMSA-N
MW408.54 g/mol
LogP3.94
Rot. Bonds7

About (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (PubChem CID 93154415) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
PubChem CID93154415
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)CC(C)C)C[C@@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C25H32N2O3/c1-18(2)13-24(28)27-16-22(20-11-8-12-21(14-20)30-4)23(17-27)25(29)26(3)15-19-9-6-5-7-10-19/h5-12,14,18,22-23H,13,15-17H2,1-4H3/t22-,23-/m0/s1
InChIKeyRWPCPOPVYIEXML-GOTSBHOMSA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154413
(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93153926
(3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide
CID 93154523
(3R,4S)-1-[2-(dimethylcarbamoylamino)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133127070
N-ethyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830456
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
(3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93154582
1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830475
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93153939
1-acetyl-N-benzyl-4-(2-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42829675

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (CID 93154415) is (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is COc1cccc([C@@H]2CN(C(=O)CC(C)C)C[C@@H]2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The InChIKey is RWPCPOPVYIEXML-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18(2)13-24(28)27-16-22(20-11-8-12-21(14-20)30-4)23(17-27)25(29)26(3)15-19-9-6-5-7-10-19/h5-12,14,18,22-23H,13,15-17H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).