(2S)-1-butanoylpyrrolidine-2-carboxylic acid

C9H15NO3 — CID 14332396

IUPAC(2S)-1-butanoylpyrrolidine-2-carboxylic acid
SMILESCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyPNRXXKVCHJXHPZ-ZETCQYMHSA-N
MW185.22 g/mol
LogP0.86
Rot. Bonds3

About (2S)-1-butanoylpyrrolidine-2-carboxylic acid

(2S)-1-butanoylpyrrolidine-2-carboxylic acid (PubChem CID 14332396) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S)-1-butanoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-butanoylpyrrolidine-2-carboxylic acid
PubChem CID14332396
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S)-1-butanoylpyrrolidine-2-carboxylic acid
SMILESCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyPNRXXKVCHJXHPZ-ZETCQYMHSA-N
XLogP0.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-butanoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-butanoylpyrrolidine-2-carboxylic acid (CID 14332396) is (2S)-1-butanoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-butanoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-butanoylpyrrolidine-2-carboxylic acid is CCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-butanoylpyrrolidine-2-carboxylic acid?
The InChIKey is PNRXXKVCHJXHPZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-1-butanoylpyrrolidine-2-carboxylic acid?
(2S)-1-butanoylpyrrolidine-2-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butanoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14332396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).