methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate

C15H27NO2 — CID 103259386

IUPACmethyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNC1CCCC(C)(C)C1)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-5-12(14(17)18-4)8-10-16-13-7-6-9-15(2,3)11-13/h8,13,16H,5-7,9-11H2,1-4H3
InChIKeyJPWZRVXLOKLHSJ-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.05
Rot. Bonds5

About methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate

methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate (PubChem CID 103259386) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
PubChem CID103259386
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namemethyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNC1CCCC(C)(C)C1)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-5-12(14(17)18-4)8-10-16-13-7-6-9-15(2,3)11-13/h8,13,16H,5-7,9-11H2,1-4H3
InChIKeyJPWZRVXLOKLHSJ-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
CID 103262928
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
CID 103268373
(1S)-N-(cyclopropylmethyl)-3,3-dimethylcyclohexan-1-amine
CID 95371246
methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
CID 103255169
N-(2-ethylsulfonylethyl)-3,3-dimethylcyclohexan-1-amine
CID 81422987
methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103239746
3,3-dimethyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cyclohexan-1-amine
CID 79353545
(2R)-1-[(3,3-dimethylcyclohexyl)amino]propan-2-ol
CID 103884227
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
[1-[[(3,3-dimethylcyclohexyl)amino]methyl]cyclohexyl]methanol
CID 81435372
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate
CID 77100568

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate (CID 103259386) is methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate is CCC(=CCNC1CCCC(C)(C)C1)C(=O)OC.
What is the InChIKey of methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate?
The InChIKey is JPWZRVXLOKLHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-12(14(17)18-4)8-10-16-13-7-6-9-15(2,3)11-13/h8,13,16H,5-7,9-11H2,1-4H3.
What are the key properties of methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate?
methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate has a molecular weight of 253.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103259386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).