(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate

C17H23NO2 — CID 66766619

IUPAC(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12CC3CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H23NO2/c1-12(2)14(19)20-11-17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13H,1,4-9,11H2,2-3H3
InChIKeyYABBZHDMKTVEKV-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.61
Rot. Bonds3

About (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate

(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate (PubChem CID 66766619) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate
PubChem CID66766619
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12CC3CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H23NO2/c1-12(2)14(19)20-11-17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13H,1,4-9,11H2,2-3H3
InChIKeyYABBZHDMKTVEKV-UHFFFAOYSA-N
XLogP3.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 66766692
3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68909050
3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid
CID 68908888
(4-ethyl-1-bicyclo[2.2.1]heptanyl)methyl 2-methylprop-2-enoate
CID 142040492
(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766618
[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
CID 18757357
(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate
CID 123586218
[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58445798
N-(2-cyanopropan-2-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 79989309
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029

Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate?
The IUPAC name of (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate (CID 66766619) is (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC12CC3CC(C)(CC(C#N)(C3)C1)C2.
What is the InChIKey of (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate?
The InChIKey is YABBZHDMKTVEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(2)14(19)20-11-17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13H,1,4-9,11H2,2-3H3.
What are the key properties of (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate?
(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate has a molecular weight of 273.38 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 66766619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).