[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate

C17H23NO3 — CID 66766692

IUPAC[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C#N)(CC(COC)(C3)C1)C2
InChIInChI=1S/C17H23NO3/c1-12(2)14(19)21-17-6-13-4-15(8-17,10-18)7-16(5-13,9-17)11-20-3/h13H,1,4-9,11H2,2-3H3
InChIKeyWOMBBXGRPSGLEO-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.98
Rot. Bonds4

About [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate

[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 66766692) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
PubChem CID66766692
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C#N)(CC(COC)(C3)C1)C2
InChIInChI=1S/C17H23NO3/c1-12(2)14(19)21-17-6-13-4-15(8-17,10-18)7-16(5-13,9-17)11-20-3/h13H,1,4-9,11H2,2-3H3
InChIKeyWOMBBXGRPSGLEO-UHFFFAOYSA-N
XLogP2.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate
CID 123586218
(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate
CID 66766619
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766618
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 66766601
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847

Frequently Asked Questions

What is the IUPAC name of [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate (CID 66766692) is [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C#N)(CC(COC)(C3)C1)C2.
What is the InChIKey of [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is WOMBBXGRPSGLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)14(19)21-17-6-13-4-15(8-17,10-18)7-16(5-13,9-17)11-20-3/h13H,1,4-9,11H2,2-3H3.
What are the key properties of [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate?
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 66766692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).