(4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid

C10H19NO2 — CID 70317772

IUPAC(4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid
SMILESCCCC[C@@H]1NC(C(=O)O)C[C@H]1C
InChIInChI=1S/C10H19NO2/c1-3-4-5-8-7(2)6-9(11-8)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13)/t7-,8+,9?/m1/s1
InChIKeyBLWFYBNUFNKGFK-WGTSGOJVSA-N
MW185.27 g/mol
LogP1.63
Rot. Bonds4

About (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid

(4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 70317772) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid
PubChem CID70317772
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid
SMILESCCCC[C@@H]1NC(C(=O)O)C[C@H]1C
InChIInChI=1S/C10H19NO2/c1-3-4-5-8-7(2)6-9(11-8)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13)/t7-,8+,9?/m1/s1
InChIKeyBLWFYBNUFNKGFK-WGTSGOJVSA-N
XLogP1.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid
CID 130875085
(2R,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 68644523
(4S,5S)-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 118312111
(2S,4R)-5-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 89083298
(4R)-5-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 143979707
(2R,4R)-4-methylazetidine-2-carboxylic acid
CID 138039816
2-butyl-1,3-thiazolidine-4-carboxylic acid
CID 3132640
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
5-heptylpyrrolidine-2-carboxylic acid
CID 112574667
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid
CID 89010279
2-decyl-4,6-dimethylpiperidine-3-carboxamide
CID 106778721

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid (CID 70317772) is (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid is CCCC[C@@H]1NC(C(=O)O)C[C@H]1C.
What is the InChIKey of (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BLWFYBNUFNKGFK-WGTSGOJVSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-5-8-7(2)6-9(11-8)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13)/t7-,8+,9?/m1/s1.
What are the key properties of (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid?
(4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 185.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-butyl-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70317772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).