methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate

C18H29NO2 — CID 103256597

IUPACmethyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-13(15(20)21-4)5-6-19-18-9-14-7-16(2,11-18)10-17(3,8-14)12-18/h5,14,19H,6-12H2,1-4H3
InChIKeyKWANIQSJGQWNJP-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.44
Rot. Bonds4

About methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate

methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate (PubChem CID 103256597) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate
PubChem CID103256597
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-13(15(20)21-4)5-6-19-18-9-14-7-16(2,11-18)10-17(3,8-14)12-18/h5,14,19H,6-12H2,1-4H3
InChIKeyKWANIQSJGQWNJP-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.44
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-(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
4-(1-Adamantylamino)-3-methylbut-2-enoic acid
CID 103231282
Methyl 4-(1-adamantylamino)-2-ethylbut-2-enoate
CID 103231284
Ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate
CID 103231301
(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
Methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate
CID 103231603
Methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate
CID 103254568

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate (CID 103256597) is methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate?
The InChIKey is KWANIQSJGQWNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(15(20)21-4)5-6-19-18-9-14-7-16(2,11-18)10-17(3,8-14)12-18/h5,14,19H,6-12H2,1-4H3.
What are the key properties of methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate?
methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate has a molecular weight of 291.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103256597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).