ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate

C15H28N4O2 — CID 115999252

IUPACethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCCN=[N+]=[N-])CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C15H28N4O2/c1-6-21-12(20)15(17-7-8-18-19-16)10-13(2,3)9-14(4,5)11-15/h17H,6-11H2,1-5H3
InChIKeyMCZDWPNWTVORCF-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.42
Rot. Bonds6

About ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate

ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate (PubChem CID 115999252) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
PubChem CID115999252
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Nameethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCCN=[N+]=[N-])CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C15H28N4O2/c1-6-21-12(20)15(17-7-8-18-19-16)10-13(2,3)9-14(4,5)11-15/h17H,6-11H2,1-5H3
InChIKeyMCZDWPNWTVORCF-UHFFFAOYSA-N
XLogP3.42
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.42
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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Related Compounds

ethyl 1-(2-azidoethylamino)-4-ethylcyclohexane-1-carboxylate
CID 66191221
ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate
CID 66190834
ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66190432
ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate
CID 66191623
methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
CID 66191414
ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate
CID 66189933
ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 115999245
1-(2-azidoethylamino)-3,3-dimethylcyclohexane-1-carboxylic acid
CID 66190198
1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 66190207
ethyl 3-(2-azidoethylamino)-2-methyloxolane-3-carboxylate
CID 82718490
ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 11435544
methyl 1-(2-azidoethylamino)-3,5-dimethylcyclohexane-1-carboxylate
CID 66189232

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate (CID 115999252) is ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate is CCOC(=O)C1(NCCN=[N+]=[N-])CC(C)(C)CC(C)(C)C1.
What is the InChIKey of ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The InChIKey is MCZDWPNWTVORCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-6-21-12(20)15(17-7-8-18-19-16)10-13(2,3)9-14(4,5)11-15/h17H,6-11H2,1-5H3.
What are the key properties of ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate?
ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate has a molecular weight of 296.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate is sourced from PubChem (CID 115999252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).