methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate

C18H29NO2 — CID 103231603

IUPACmethyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-12(17(20)21-3)4-5-19-13(2)18-9-14-6-15(10-18)8-16(7-14)11-18/h4,13-16,19H,5-11H2,1-3H3
InChIKeyUKNHPRYUAQSGMR-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.30
Rot. Bonds5

About methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate

methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate (PubChem CID 103231603) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate
PubChem CID103231603
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-12(17(20)21-3)4-5-19-13(2)18-9-14-6-15(10-18)8-16(7-14)11-18/h4,13-16,19H,5-11H2,1-3H3
InChIKeyUKNHPRYUAQSGMR-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.30
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

(E)-4-[1-(1-adamantyl)ethylamino]-4-oxobut-2-enoate
CID 145922884
(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate
CID 7302416
(E)-4-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate
CID 7302418
ethyl (E)-4-[1-(1-adamantyl)ethylamino]but-2-enoate
CID 80546294
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
Methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate
CID 103231284
(Z)-4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoic acid
CID 103231590
4-[1-(1-Adamantyl)ethylamino]-3-methylbut-2-enoic acid
CID 103231595
Ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate
CID 103231602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate (CID 103231603) is methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate?
The InChIKey is UKNHPRYUAQSGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-12(17(20)21-3)4-5-19-13(2)18-9-14-6-15(10-18)8-16(7-14)11-18/h4,13-16,19H,5-11H2,1-3H3.
What are the key properties of methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate?
methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate has a molecular weight of 291.44 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 methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103231603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).