3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid

C12H23NO3 — CID 62553184

IUPAC3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid
SMILESCC1CCC(CO)(NC(C)CC(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-9-3-5-12(8-14,6-4-9)13-10(2)7-11(15)16/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyTWKHUTHBPRWFGB-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.38
Rot. Bonds5

About 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid

3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid (PubChem CID 62553184) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid
PubChem CID62553184
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid
SMILESCC1CCC(CO)(NC(C)CC(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-9-3-5-12(8-14,6-4-9)13-10(2)7-11(15)16/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyTWKHUTHBPRWFGB-UHFFFAOYSA-N
XLogP1.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid?
The IUPAC name of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid (CID 62553184) is 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid is CC1CCC(CO)(NC(C)CC(=O)O)CC1.
What is the InChIKey of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid?
The InChIKey is TWKHUTHBPRWFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9-3-5-12(8-14,6-4-9)13-10(2)7-11(15)16/h9-10,13-14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid?
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid is sourced from PubChem (CID 62553184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).