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

C13H23NO3 — CID 103248769

IUPAC2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid
SMILESCC1CCC(CO)(NC2CCC2C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-9-4-6-13(8-15,7-5-9)14-11-3-2-10(11)12(16)17/h9-11,14-15H,2-8H2,1H3,(H,16,17)
InChIKeyBHDAJMNJEZNAJW-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.38
Rot. Bonds4

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

2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 103248769) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid
PubChem CID103248769
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid
SMILESCC1CCC(CO)(NC2CCC2C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-9-4-6-13(8-15,7-5-9)14-11-3-2-10(11)12(16)17/h9-11,14-15H,2-8H2,1H3,(H,16,17)
InChIKeyBHDAJMNJEZNAJW-UHFFFAOYSA-N
XLogP1.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 62553169
[1-[(3,5-dimethylcyclohexyl)amino]-4-methylcyclohexyl]methanol
CID 64753014
trans-(1R,2R)-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopentan-1-ol
CID 94469672
[4-methyl-1-[(4-methylcyclohexyl)amino]cyclohexyl]methanol
CID 62526376
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid
CID 62552009
N-[1-(hydroxymethyl)-4-methylcyclohexyl]cyclopropanecarboxamide
CID 62525414
(1S,6R)-6-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962384
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclohexane-1-carbonitrile
CID 62743346
N-[1-(hydroxymethyl)-4-methylcyclohexyl]prop-2-enamide
CID 62526480
1-ethyl-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62525823
2-[(4-methyloxan-4-yl)amino]cyclobutane-1-carboxylic acid
CID 103264171
(2R,5S)-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945188

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid (CID 103248769) is 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid is CC1CCC(CO)(NC2CCC2C(=O)O)CC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is BHDAJMNJEZNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-4-6-13(8-15,7-5-9)14-11-3-2-10(11)12(16)17/h9-11,14-15H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid?
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.38, 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103248769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).