1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid

C9H17NO3 — CID 59533775

IUPAC1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid
SMILESCOC1(C)CCC(N)(C(=O)O)CC1
InChIInChI=1S/C9H17NO3/c1-8(13-2)3-5-9(10,6-4-8)7(11)12/h3-6,10H2,1-2H3,(H,11,12)
InChIKeyWQTCFKGWLZVMOO-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.75
Rot. Bonds2

About 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid

1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid (PubChem CID 59533775) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid
PubChem CID59533775
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid
SMILESCOC1(C)CCC(N)(C(=O)O)CC1
InChIInChI=1S/C9H17NO3/c1-8(13-2)3-5-9(10,6-4-8)7(11)12/h3-6,10H2,1-2H3,(H,11,12)
InChIKeyWQTCFKGWLZVMOO-UHFFFAOYSA-N
XLogP0.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid (CID 59533775) is 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid is COC1(C)CCC(N)(C(=O)O)CC1.
What is the InChIKey of 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is WQTCFKGWLZVMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(13-2)3-5-9(10,6-4-8)7(11)12/h3-6,10H2,1-2H3,(H,11,12).
What are the key properties of 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid?
1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59533775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).