methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate

C12H22N4O2 — CID 66191414

IUPACmethyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCCN=[N+]=[N-])CCC(C)(C)CC1
InChIInChI=1S/C12H22N4O2/c1-11(2)4-6-12(7-5-11,10(17)18-3)14-8-9-15-16-13/h14H,4-9H2,1-3H3
InChIKeyZFTPPJLJEKXRBC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.40
Rot. Bonds5

About methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate

methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate (PubChem CID 66191414) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
PubChem CID66191414
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Namemethyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCCN=[N+]=[N-])CCC(C)(C)CC1
InChIInChI=1S/C12H22N4O2/c1-11(2)4-6-12(7-5-11,10(17)18-3)14-8-9-15-16-13/h14H,4-9H2,1-3H3
InChIKeyZFTPPJLJEKXRBC-UHFFFAOYSA-N
XLogP2.40
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate (CID 66191414) is methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate is COC(=O)C1(NCCN=[N+]=[N-])CCC(C)(C)CC1.
What is the InChIKey of methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is ZFTPPJLJEKXRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-11(2)4-6-12(7-5-11,10(17)18-3)14-8-9-15-16-13/h14H,4-9H2,1-3H3.
What are the key properties of methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate?
methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 66191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).