ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate

C16H29NO2 — CID 55063384

IUPACethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
SMILESC=CCNC1(C(=O)OCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-6-12-17-16(14(18)19-7-2)10-8-13(9-11-16)15(3,4)5/h6,13,17H,1,7-12H2,2-5H3
InChIKeyZHLOQVVTSLVZLM-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.30
Rot. Bonds5

About ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate

ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate (PubChem CID 55063384) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
PubChem CID55063384
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
SMILESC=CCNC1(C(=O)OCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-6-12-17-16(14(18)19-7-2)10-8-13(9-11-16)15(3,4)5/h6,13,17H,1,7-12H2,2-5H3
InChIKeyZHLOQVVTSLVZLM-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(prop-2-enylamino)cyclopropane-1-carboxylate
CID 103439526
ethyl 4-ethyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 62353118
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate
CID 62354104
ethyl 4-tert-butyl-1-(cyclopentylamino)cyclohexane-1-carboxylate
CID 63524112
ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66190432
ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65094919
ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
CID 65075484
ethyl 1-methyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62976971
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 2-(prop-2-enylamino)adamantane-2-carboxylate
CID 62773313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate (CID 55063384) is ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate is C=CCNC1(C(=O)OCC)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate?
The InChIKey is ZHLOQVVTSLVZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-6-12-17-16(14(18)19-7-2)10-8-13(9-11-16)15(3,4)5/h6,13,17H,1,7-12H2,2-5H3.
What are the key properties of ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate?
ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 55063384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).