2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid

C11H21NO3 — CID 62552009

IUPAC2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid
SMILESCC1CCC(CO)(NC(C)C(=O)O)CC1
InChIInChI=1S/C11H21NO3/c1-8-3-5-11(7-13,6-4-8)12-9(2)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15)
InChIKeyHBJFKYYRKWTBML-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.99
Rot. Bonds4

About 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid

2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid (PubChem CID 62552009) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid
PubChem CID62552009
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid
SMILESCC1CCC(CO)(NC(C)C(=O)O)CC1
InChIInChI=1S/C11H21NO3/c1-8-3-5-11(7-13,6-4-8)12-9(2)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15)
InChIKeyHBJFKYYRKWTBML-UHFFFAOYSA-N
XLogP0.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid (CID 62552009) is 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid is CC1CCC(CO)(NC(C)C(=O)O)CC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid?
The InChIKey is HBJFKYYRKWTBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8-3-5-11(7-13,6-4-8)12-9(2)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid?
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid has a molecular weight of 215.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid is sourced from PubChem (CID 62552009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).