methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate

C9H15NO2 — CID 10176308

IUPACmethyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(C)C=CC1N
InChIInChI=1S/C9H15NO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-4,6-8H,5,10H2,1-2H3
InChIKeyRBLQMCCPBVFEKY-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.70
Rot. Bonds1

About methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate

methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate (PubChem CID 10176308) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate
PubChem CID10176308
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(C)C=CC1N
InChIInChI=1S/C9H15NO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-4,6-8H,5,10H2,1-2H3
InChIKeyRBLQMCCPBVFEKY-UHFFFAOYSA-N
XLogP0.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate (CID 10176308) is methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate is COC(=O)C1CC(C)C=CC1N.
What is the InChIKey of methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is RBLQMCCPBVFEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-4,6-8H,5,10H2,1-2H3.
What are the key properties of methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate?
methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10176308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).