ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate

C15H28N4O2 — CID 66190432

IUPACethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCCN=[N+]=[N-])CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H28N4O2/c1-5-21-13(20)15(17-10-11-18-19-16)8-6-12(7-9-15)14(2,3)4/h12,17H,5-11H2,1-4H3
InChIKeyQJYGQRRKVNBJKI-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.42
Rot. Bonds6

About ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate

ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate (PubChem CID 66190432) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
PubChem CID66190432
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Nameethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCCN=[N+]=[N-])CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H28N4O2/c1-5-21-13(20)15(17-10-11-18-19-16)8-6-12(7-9-15)14(2,3)4/h12,17H,5-11H2,1-4H3
InChIKeyQJYGQRRKVNBJKI-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

methyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66191210
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 1-(2-azidoethylamino)-4-ethylcyclohexane-1-carboxylate
CID 66191221
ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate
CID 66190834
ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999252
ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 55063384
ethyl 4-tert-butyl-1-(cyclopentylamino)cyclohexane-1-carboxylate
CID 63524112
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate
CID 66191623
methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
CID 66191414
1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 66189996

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate (CID 66190432) is ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate is CCOC(=O)C1(NCCN=[N+]=[N-])CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is QJYGQRRKVNBJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-5-21-13(20)15(17-10-11-18-19-16)8-6-12(7-9-15)14(2,3)4/h12,17H,5-11H2,1-4H3.
What are the key properties of ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate?
ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-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)-4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 66190432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).