methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate

C18H31NO3 — CID 58226519

IUPACmethyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C(C)C)C1CCCCC1
InChIInChI=1S/C18H31NO3/c1-13(2)16-10-7-11-19(16)18(21)15(12-17(20)22-3)14-8-5-4-6-9-14/h13-16H,4-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyYDEOCJGYNPEUNJ-HOTGVXAUSA-N
MW309.45 g/mol
LogP3.39
Rot. Bonds5

About methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate

methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate (PubChem CID 58226519) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate
PubChem CID58226519
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Namemethyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C(C)C)C1CCCCC1
InChIInChI=1S/C18H31NO3/c1-13(2)16-10-7-11-19(16)18(21)15(12-17(20)22-3)14-8-5-4-6-9-14/h13-16H,4-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyYDEOCJGYNPEUNJ-HOTGVXAUSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate 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 methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate?
The IUPAC name of methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate (CID 58226519) is methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(C)C)C1CCCCC1.
What is the InChIKey of methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate?
The InChIKey is YDEOCJGYNPEUNJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H31NO3/c1-13(2)16-10-7-11-19(16)18(21)15(12-17(20)22-3)14-8-5-4-6-9-14/h13-16H,4-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate?
methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate has a molecular weight of 309.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-cyclohexyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58226519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).