1-butyl-5-oxopyrrolidine-3-carboxylic acid

C9H15NO3 — CID 3016409

IUPAC1-butyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C9H15NO3/c1-2-3-4-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13)
InChIKeyLLPSQGIRADJCIU-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.72
Rot. Bonds4

About 1-butyl-5-oxopyrrolidine-3-carboxylic acid

1-butyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 3016409) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-butyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID3016409
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-butyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C9H15NO3/c1-2-3-4-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13)
InChIKeyLLPSQGIRADJCIU-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-butyl-5-oxopyrrolidine-3-carboxylic acid (CID 3016409) is 1-butyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-butyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-butyl-5-oxopyrrolidine-3-carboxylic acid is CCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-butyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LLPSQGIRADJCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-3-4-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 1-butyl-5-oxopyrrolidine-3-carboxylic acid?
1-butyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3016409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).