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

C9H18ClNO3 — CID 90415687

IUPAC1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride
SMILESCOC1(C)CCC(N)(C(=O)O)CC1.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-8(13-2)3-5-9(10,6-4-8)7(11)12;/h3-6,10H2,1-2H3,(H,11,12);1H
InChIKeyFAWYOHMQGRAOSK-UHFFFAOYSA-N
MW223.70 g/mol
LogP1.17
Rot. Bonds2

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

1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 90415687) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride
PubChem CID90415687
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Name1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride
SMILESCOC1(C)CCC(N)(C(=O)O)CC1.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-8(13-2)3-5-9(10,6-4-8)7(11)12;/h3-6,10H2,1-2H3,(H,11,12);1H
InChIKeyFAWYOHMQGRAOSK-UHFFFAOYSA-N
XLogP1.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 51.17
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;hydrochloride?
The IUPAC name of 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride (CID 90415687) is 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride is COC1(C)CCC(N)(C(=O)O)CC1.Cl.
What is the InChIKey of 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is FAWYOHMQGRAOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.ClH/c1-8(13-2)3-5-9(10,6-4-8)7(11)12;/h3-6,10H2,1-2H3,(H,11,12);1H.
What are the key properties of 1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride?
1-amino-4-methoxy-4-methylcyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 1.17, 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;hydrochloride is sourced from PubChem (CID 90415687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).