(3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid

C21H24N2O3 — CID 91911437

IUPAC(3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H24N2O3/c1-22(12-16-8-4-2-5-9-16)20(24)18-14-23(15-19(18)21(25)26)13-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyJVHPDCRJXHIDGC-RBUKOAKNSA-N
MW352.43 g/mol
LogP2.48
Rot. Bonds6

About (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 91911437) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID91911437
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H24N2O3/c1-22(12-16-8-4-2-5-9-16)20(24)18-14-23(15-19(18)21(25)26)13-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyJVHPDCRJXHIDGC-RBUKOAKNSA-N
XLogP2.48
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 91911437) is (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid is CN(Cc1ccccc1)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JVHPDCRJXHIDGC-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22(12-16-8-4-2-5-9-16)20(24)18-14-23(15-19(18)21(25)26)13-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91911437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).