(3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

C17H22N2O3 — CID 91911426

IUPAC(3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCC1CC1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O3/c20-16(18-8-12-6-7-12)14-10-19(11-15(14)17(21)22)9-13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,18,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyUMBKCUZPRTWVEU-LSDHHAIUSA-N
MW302.37 g/mol
LogP1.35
Rot. Bonds6

About (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 91911426) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID91911426
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCC1CC1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O3/c20-16(18-8-12-6-7-12)14-10-19(11-15(14)17(21)22)9-13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,18,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyUMBKCUZPRTWVEU-LSDHHAIUSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
N-benzyl-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3239373
N-benzyl-1-cycloheptyl-5-oxopyrrolidine-3-carboxamide
CID 3663590
6-((4-Methylbenzyl)carbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4063647
6-[(Benzylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 621132
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
Ac-D-d-I-V-P-Nva-CONHBn
CID 483674
1-butyl-N-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide
CID 4283575
(3S,4S)-3-N,4-N-dibenzylpyrrolidine-3,4-dicarboxamide
CID 70685980
(3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 70685981

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 91911426) is (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is O=C(NCC1CC1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UMBKCUZPRTWVEU-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(18-8-12-6-7-12)14-10-19(11-15(14)17(21)22)9-13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,18,20)(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(cyclopropylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91911426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).