ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate

C17H33NO2 — CID 65094919

IUPACethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33NO2/c1-7-20-15(19)17(18-13(2)3)11-8-9-14(10-12-17)16(4,5)6/h13-14,18H,7-12H2,1-6H3
InChIKeyNKRUJJMMVQPFBQ-UHFFFAOYSA-N
MW283.46 g/mol
LogP3.91
Rot. Bonds4

About ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate

ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate (PubChem CID 65094919) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
PubChem CID65094919
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Nameethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33NO2/c1-7-20-15(19)17(18-13(2)3)11-8-9-14(10-12-17)16(4,5)6/h13-14,18H,7-12H2,1-6H3
InChIKeyNKRUJJMMVQPFBQ-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
ethyl 4-tert-butyl-1-(cyclopentylamino)cyclohexane-1-carboxylate
CID 63524112
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 55063384
ethyl 1-(butan-2-ylamino)-4-propylcycloheptane-1-carboxylate
CID 65089169
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66190432
ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate
CID 65089118
methyl 4-tert-butyl-1-(cyclopentylamino)cycloheptane-1-carboxylate
CID 65094509

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate (CID 65094919) is ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate?
The InChIKey is NKRUJJMMVQPFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-7-20-15(19)17(18-13(2)3)11-8-9-14(10-12-17)16(4,5)6/h13-14,18H,7-12H2,1-6H3.
What are the key properties of ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate?
ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate has a molecular weight of 283.46 g/mol, XLogP of 3.91, 4 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-(propan-2-ylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 65094919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).