methyl 1-amino-4-methylcyclohexane-1-carboxylate

C9H17NO2 — CID 10888360

IUPACmethyl 1-amino-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(C)CC1
InChIInChI=1S/C9H17NO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h7H,3-6,10H2,1-2H3
InChIKeyQXRALRQVSKYBDB-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.07
Rot. Bonds1

About methyl 1-amino-4-methylcyclohexane-1-carboxylate

methyl 1-amino-4-methylcyclohexane-1-carboxylate (PubChem CID 10888360) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 1-amino-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-methylcyclohexane-1-carboxylate
PubChem CID10888360
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 1-amino-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(C)CC1
InChIInChI=1S/C9H17NO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h7H,3-6,10H2,1-2H3
InChIKeyQXRALRQVSKYBDB-UHFFFAOYSA-N
XLogP1.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-4-methylcyclohexane-1-carboxylate (CID 10888360) is methyl 1-amino-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-4-methylcyclohexane-1-carboxylate is COC(=O)C1(N)CCC(C)CC1.
What is the InChIKey of methyl 1-amino-4-methylcyclohexane-1-carboxylate?
The InChIKey is QXRALRQVSKYBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h7H,3-6,10H2,1-2H3.
What are the key properties of methyl 1-amino-4-methylcyclohexane-1-carboxylate?
methyl 1-amino-4-methylcyclohexane-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 10888360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).