(3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid

C13H23NO3 — CID 51674697

IUPAC(3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(C)(C)N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C13H23NO3/c1-12(2,3)8-13(4,5)14-7-9(11(16)17)6-10(14)15/h9H,6-8H2,1-5H3,(H,16,17)/t9-/m0/s1
InChIKeyADEBQTLEBIFKRN-VIFPVBQESA-N
MW241.33 g/mol
LogP2.13
Rot. Bonds3

About (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid

(3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 51674697) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID51674697
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(C)(C)N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C13H23NO3/c1-12(2,3)8-13(4,5)14-7-9(11(16)17)6-10(14)15/h9H,6-8H2,1-5H3,(H,16,17)/t9-/m0/s1
InChIKeyADEBQTLEBIFKRN-VIFPVBQESA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid (CID 51674697) is (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid is CC(C)(C)CC(C)(C)N1C[C@@H](C(=O)O)CC1=O.
What is the InChIKey of (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is ADEBQTLEBIFKRN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2,3)8-13(4,5)14-7-9(11(16)17)6-10(14)15/h9H,6-8H2,1-5H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid?
(3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51674697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).