ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate

C16H25NO2 — CID 103231301

IUPACethyl 2-[(1-adamantylamino)methyl]prop-2-enoate
SMILESC=C(CNC12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C16H25NO2/c1-3-19-15(18)11(2)10-17-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14,17H,2-10H2,1H3
InChIKeyLEUHOEPADXXMMF-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.66
Rot. Bonds5

About ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate

ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate (PubChem CID 103231301) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1-adamantylamino)methyl]prop-2-enoate
PubChem CID103231301
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 2-[(1-adamantylamino)methyl]prop-2-enoate
SMILESC=C(CNC12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C16H25NO2/c1-3-19-15(18)11(2)10-17-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14,17H,2-10H2,1H3
InChIKeyLEUHOEPADXXMMF-UHFFFAOYSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.66
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
Ethyl 2-[[1-adamantyl(2-ethoxycarbonylprop-2-enyl)amino]methyl]prop-2-enoate
CID 101711984
Tert-butyl 2-[[1-adamantyl-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]amino]methyl]prop-2-enoate
CID 101711990
2-[(1-Adamantylamino)methyl]prop-2-enoic acid
CID 103231293
Ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate
CID 103231602
Ethyl 2-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]prop-2-enoate
CID 103243180
Ethyl 2-[[2-(3-methylcyclohexyl)ethylamino]methyl]prop-2-enoate
CID 103252807
Ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate
CID 103253797
Ethyl 2-[[(3,5-dimethylcyclohexyl)amino]methyl]prop-2-enoate
CID 103254567
Ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate
CID 103256596
Methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate
CID 103256597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate (CID 103231301) is ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate is C=C(CNC12CC3CC(CC(C3)C1)C2)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate?
The InChIKey is LEUHOEPADXXMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-19-15(18)11(2)10-17-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14,17H,2-10H2,1H3.
What are the key properties of ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate?
ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate has a molecular weight of 263.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate is sourced from PubChem (CID 103231301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).