(3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide

C25H33N3O3 — CID 93154523

IUPAC(3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)26-24(30)28-16-21(19-12-9-13-20(14-19)31-5)22(17-28)23(29)27(4)15-18-10-7-6-8-11-18/h6-14,21-22H,15-17H2,1-5H3,(H,26,30)/t21-,22-/m0/s1
InChIKeyXBCFWEXLSBQHLD-VXKWHMMOSA-N
MW423.56 g/mol
LogP3.88
Rot. Bonds5

About (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide

(3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide (PubChem CID 93154523) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide
PubChem CID93154523
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)26-24(30)28-16-21(19-12-9-13-20(14-19)31-5)22(17-28)23(29)27(4)15-18-10-7-6-8-11-18/h6-14,21-22H,15-17H2,1-5H3,(H,26,30)/t21-,22-/m0/s1
InChIKeyXBCFWEXLSBQHLD-VXKWHMMOSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154415
(3S,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154413
N-ethyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830456
1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830475
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93153926
(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
(3R,4S)-1-[2-(dimethylcarbamoylamino)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133127070
(3R,4R)-N-benzyl-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 93153953
cis-(1S,2R)-2-[(3-methoxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93376998

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide (CID 93154523) is (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide is COc1cccc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide?
The InChIKey is XBCFWEXLSBQHLD-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,3)26-24(30)28-16-21(19-12-9-13-20(14-19)31-5)22(17-28)23(29)27(4)15-18-10-7-6-8-11-18/h6-14,21-22H,15-17H2,1-5H3,(H,26,30)/t21-,22-/m0/s1.
What are the key properties of (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide?
(3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93154523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).