3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid

C17H31NO3 — CID 162750926

IUPAC3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1C[C@H](C2CCCCC2)C[C@H]1COCCC(=O)O
InChIInChI=1S/C17H31NO3/c1-13(2)18-11-15(14-6-4-3-5-7-14)10-16(18)12-21-9-8-17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyVRFZEIVLDLRPSM-CVEARBPZSA-N
MW297.44 g/mol
LogP3.16
Rot. Bonds7

About 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 162750926) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID162750926
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1C[C@H](C2CCCCC2)C[C@H]1COCCC(=O)O
InChIInChI=1S/C17H31NO3/c1-13(2)18-11-15(14-6-4-3-5-7-14)10-16(18)12-21-9-8-17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyVRFZEIVLDLRPSM-CVEARBPZSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic 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 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (CID 162750926) is 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is CC(C)N1C[C@H](C2CCCCC2)C[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is VRFZEIVLDLRPSM-CVEARBPZSA-N. The full InChI is InChI=1S/C17H31NO3/c1-13(2)18-11-15(14-6-4-3-5-7-14)10-16(18)12-21-9-8-17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162750926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).