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

C16H21NO2 — CID 66766721

IUPAC(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C16H21NO2/c1-11(2)13(18)19-16-6-12-4-14(3,8-16)7-15(5-12,9-16)10-17/h12H,1,4-9H2,2-3H3
InChIKeyKJMWWPIZOVQUCS-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.36
Rot. Bonds2

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

(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 66766721) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
PubChem CID66766721
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C16H21NO2/c1-11(2)13(18)19-16-6-12-4-14(3,8-16)7-15(5-12,9-16)10-17/h12H,1,4-9H2,2-3H3
InChIKeyKJMWWPIZOVQUCS-UHFFFAOYSA-N
XLogP3.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.36
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-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766618
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 66766692
(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
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68909050
(2-hydroxy-3,5-dimethyl-1-adamantyl) 2-methylprop-2-enoate
CID 150340384
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
(3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
CID 59157195
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948

Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate (CID 66766721) is (3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C)(CC(C#N)(C3)C1)C2.
What is the InChIKey of (3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is KJMWWPIZOVQUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(2)13(18)19-16-6-12-4-14(3,8-16)7-15(5-12,9-16)10-17/h12H,1,4-9H2,2-3H3.
What are the key properties of (3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate?
(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 3.36, 2 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) 2-methylprop-2-enoate is sourced from PubChem (CID 66766721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).