3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid

C12H23NO2 — CID 43139865

IUPAC3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid
SMILESCC1CC(NCCC(=O)O)CC(C)(C)C1
InChIInChI=1S/C12H23NO2/c1-9-6-10(8-12(2,3)7-9)13-5-4-11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyRGPFDOQERAKXST-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.27
Rot. Bonds4

About 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid

3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid (PubChem CID 43139865) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid
PubChem CID43139865
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid
SMILESCC1CC(NCCC(=O)O)CC(C)(C)C1
InChIInChI=1S/C12H23NO2/c1-9-6-10(8-12(2,3)7-9)13-5-4-11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyRGPFDOQERAKXST-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The IUPAC name of 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid (CID 43139865) is 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid is CC1CC(NCCC(=O)O)CC(C)(C)C1.
What is the InChIKey of 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The InChIKey is RGPFDOQERAKXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9-6-10(8-12(2,3)7-9)13-5-4-11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid is sourced from PubChem (CID 43139865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).