ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate

C16H31NO2 — CID 60797035

IUPACethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31NO2/c1-6-12-17-16(14(18)19-7-2)10-8-13(9-11-16)15(3,4)5/h13,17H,6-12H2,1-5H3
InChIKeyBFBWAHOPSTVOFY-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.52
Rot. Bonds5

About ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate

ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate (PubChem CID 60797035) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
PubChem CID60797035
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nameethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31NO2/c1-6-12-17-16(14(18)19-7-2)10-8-13(9-11-16)15(3,4)5/h13,17H,6-12H2,1-5H3
InChIKeyBFBWAHOPSTVOFY-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66190432
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)cycloheptane-1-carboxylate
CID 60796518
ethyl 3-(dimethylamino)-1-(propylamino)cyclopentane-1-carboxylate
CID 79649561
ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65094919
ethyl 3-(3,3-dimethylbutoxy)-1-(propylamino)cyclopentane-1-carboxylate
CID 79644709
methyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66191210
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 79646481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate (CID 60797035) is ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate is CCCNC1(C(=O)OCC)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate?
The InChIKey is BFBWAHOPSTVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-6-12-17-16(14(18)19-7-2)10-8-13(9-11-16)15(3,4)5/h13,17H,6-12H2,1-5H3.
What are the key properties of ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate?
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate has a molecular weight of 269.43 g/mol, XLogP of 3.52, 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-(propylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 60797035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).