methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate

C17H27NO2 — CID 103231284

IUPACmethyl 4-(1-adamantylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNC12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C17H27NO2/c1-3-15(16(19)20-2)4-5-18-17-9-12-6-13(10-17)8-14(7-12)11-17/h4,12-14,18H,3,5-11H2,1-2H3
InChIKeyUCHVKLGPAKQTIJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.05
Rot. Bonds5

About methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate

methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate (PubChem CID 103231284) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(1-adamantylamino)-2-ethylbut-2-enoate
PubChem CID103231284
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 4-(1-adamantylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNC12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C17H27NO2/c1-3-15(16(19)20-2)4-5-18-17-9-12-6-13(10-17)8-14(7-12)11-17/h4,12-14,18H,3,5-11H2,1-2H3
InChIKeyUCHVKLGPAKQTIJ-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
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

ethyl (E)-4-(1-adamantylamino)but-2-enoate
CID 80546498
ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate
CID 80547438
Methyl 2-(1-adamantyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 84094444
Methyl 2-(2-adamantyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 84094445
4-(1-Adamantylamino)-2-ethylbut-2-enoic acid
CID 103231289
4-[1-(1-Adamantyl)ethylamino]-2-ethylbut-2-enoic acid
CID 103231596
Methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate
CID 103231603
Methyl 2-ethyl-4-[(3-methylcyclohexyl)amino]but-2-enoate
CID 103237703
Methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate
CID 103240084
methyl (Z)-2-ethyl-4-[(4-ethylcyclohexyl)methylamino]but-2-enoate
CID 103240731
Methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate
CID 103243167
Methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate
CID 103244853

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate (CID 103231284) is methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate is CCC(=CCNC12CC3CC(CC(C3)C1)C2)C(=O)OC.
What is the InChIKey of methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate?
The InChIKey is UCHVKLGPAKQTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-15(16(19)20-2)4-5-18-17-9-12-6-13(10-17)8-14(7-12)11-17/h4,12-14,18H,3,5-11H2,1-2H3.
What are the key properties of methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate?
methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate has a molecular weight of 277.41 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-(1-adamantylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103231284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).