4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C17H31NO3 — CID 123196354

IUPAC4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)C
InChIInChI=1S/C17H31NO3/c1-12(2)8-13-10-18(15(19)6-7-16(20)21)11-14(13)9-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21)
InChIKeyYHCZSXVEQUXMMY-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.41
Rot. Bonds6

About 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 123196354) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID123196354
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)C
InChIInChI=1S/C17H31NO3/c1-12(2)8-13-10-18(15(19)6-7-16(20)21)11-14(13)9-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21)
InChIKeyYHCZSXVEQUXMMY-UHFFFAOYSA-N
XLogP3.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic 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 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 123196354) is 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)C.
What is the InChIKey of 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is YHCZSXVEQUXMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-12(2)8-13-10-18(15(19)6-7-16(20)21)11-14(13)9-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21).
What are the key properties of 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 123196354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).