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

C17H24N2O3 — CID 46201146

IUPAC(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C17H24N2O3/c1-2-3-9-18-16(20)14-11-19(12-15(14)17(21)22)10-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m1/s1
InChIKeyPOEIOQWSDWTNMM-CABCVRRESA-N
MW304.39 g/mol
LogP1.74
Rot. Bonds7

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

(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 46201146) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID46201146
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C17H24N2O3/c1-2-3-9-18-16(20)14-11-19(12-15(14)17(21)22)10-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m1/s1
InChIKeyPOEIOQWSDWTNMM-CABCVRRESA-N
XLogP1.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 46201146) is (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid is CCCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is POEIOQWSDWTNMM-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-3-9-18-16(20)14-11-19(12-15(14)17(21)22)10-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).