[5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C19H24N2O4 — CID 59815466

IUPAC[5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]C1C(C#N)C2CC1C(OC(=O)C(C)(C)CC)C2C1CCOC1=O
InChIInChI=1S/C19H24N2O4/c1-5-19(2,3)18(23)25-16-12-8-11(13(9-20)15(12)21-4)14(16)10-6-7-24-17(10)22/h10-16H,5-8H2,1-3H3
InChIKeyCVNKFJJBOMRRTR-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.59
Rot. Bonds4

About [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

[5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 59815466) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
PubChem CID59815466
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]C1C(C#N)C2CC1C(OC(=O)C(C)(C)CC)C2C1CCOC1=O
InChIInChI=1S/C19H24N2O4/c1-5-19(2,3)18(23)25-16-12-8-11(13(9-20)15(12)21-4)14(16)10-6-7-24-17(10)22/h10-16H,5-8H2,1-3H3
InChIKeyCVNKFJJBOMRRTR-UHFFFAOYSA-N
XLogP2.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 59815494
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
CID 155764572
(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
CID 59815491
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59815523
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866

Frequently Asked Questions

What is the IUPAC name of [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The IUPAC name of [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 59815466) is [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is [C-]#[N+]C1C(C#N)C2CC1C(OC(=O)C(C)(C)CC)C2C1CCOC1=O.
What is the InChIKey of [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The InChIKey is CVNKFJJBOMRRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-5-19(2,3)18(23)25-16-12-8-11(13(9-20)15(12)21-4)14(16)10-6-7-24-17(10)22/h10-16H,5-8H2,1-3H3.
What are the key properties of [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
[5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 344.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59815466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).