methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate

C9H17NO2 — CID 10920963

IUPACmethyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)CCC[C@H]1N
InChIInChI=1S/C9H17NO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h6-8H,3-5,10H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyZBPJFOMMSCUFRZ-PRJMDXOYSA-N
MW171.24 g/mol
LogP0.92
Rot. Bonds1

About methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate

methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate (PubChem CID 10920963) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate
PubChem CID10920963
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)CCC[C@H]1N
InChIInChI=1S/C9H17NO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h6-8H,3-5,10H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyZBPJFOMMSCUFRZ-PRJMDXOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate (CID 10920963) is methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate is COC(=O)[C@H]1[C@H](C)CCC[C@H]1N.
What is the InChIKey of methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate?
The InChIKey is ZBPJFOMMSCUFRZ-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h6-8H,3-5,10H2,1-2H3/t6-,7-,8+/m1/s1.
What are the key properties of methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate?
methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R)-2-amino-6-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 10920963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).