2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate

C17H29NO3 — CID 99805802

IUPAC2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC1CCC(N2C[C@@H](C(=O)OCC(C)(C)C)CC2=O)CC1
InChIInChI=1S/C17H29NO3/c1-12-5-7-14(8-6-12)18-10-13(9-15(18)19)16(20)21-11-17(2,3)4/h12-14H,5-11H2,1-4H3/t12?,13-,14?/m0/s1
InChIKeyLHZJUCDCWIJAMA-MOKVOYLWSA-N
MW295.42 g/mol
LogP3.00
Rot. Bonds3

About 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate

2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 99805802) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID99805802
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC1CCC(N2C[C@@H](C(=O)OCC(C)(C)C)CC2=O)CC1
InChIInChI=1S/C17H29NO3/c1-12-5-7-14(8-6-12)18-10-13(9-15(18)19)16(20)21-11-17(2,3)4/h12-14H,5-11H2,1-4H3/t12?,13-,14?/m0/s1
InChIKeyLHZJUCDCWIJAMA-MOKVOYLWSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate 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 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate (CID 99805802) is 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate is CC1CCC(N2C[C@@H](C(=O)OCC(C)(C)C)CC2=O)CC1.
What is the InChIKey of 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LHZJUCDCWIJAMA-MOKVOYLWSA-N. The full InChI is InChI=1S/C17H29NO3/c1-12-5-7-14(8-6-12)18-10-13(9-15(18)19)16(20)21-11-17(2,3)4/h12-14H,5-11H2,1-4H3/t12?,13-,14?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate?
2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (3S)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 99805802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).