3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid

C15H27NO3 — CID 170367867

IUPAC3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCN1CC(C2CCCCC2)C[C@H]1COCCC(=O)O
InChIInChI=1S/C15H27NO3/c1-16-10-13(12-5-3-2-4-6-12)9-14(16)11-19-8-7-15(17)18/h12-14H,2-11H2,1H3,(H,17,18)/t13?,14-/m0/s1
InChIKeyZWDUFHABTWRMGJ-KZUDCZAMSA-N
MW269.38 g/mol
LogP2.38
Rot. Bonds6

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

3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 170367867) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID170367867
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCN1CC(C2CCCCC2)C[C@H]1COCCC(=O)O
InChIInChI=1S/C15H27NO3/c1-16-10-13(12-5-3-2-4-6-12)9-14(16)11-19-8-7-15(17)18/h12-14H,2-11H2,1H3,(H,17,18)/t13?,14-/m0/s1
InChIKeyZWDUFHABTWRMGJ-KZUDCZAMSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-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)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid (CID 170367867) is 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid is CN1CC(C2CCCCC2)C[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is ZWDUFHABTWRMGJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H27NO3/c1-16-10-13(12-5-3-2-4-6-12)9-14(16)11-19-8-7-15(17)18/h12-14H,2-11H2,1H3,(H,17,18)/t13?,14-/m0/s1.
What are the key properties of 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 170367867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).