[4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate

C19H29NO5 — CID 123997652

IUPAC[4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate
SMILESCOCC1(C#N)C(=O)OC2C(OC(=O)C(C(C)(C)C)C(C)(C)C)CC21
InChIInChI=1S/C19H29NO5/c1-17(2,3)14(18(4,5)6)15(21)24-12-8-11-13(12)25-16(22)19(11,9-20)10-23-7/h11-14H,8,10H2,1-7H3
InChIKeyFZINLWPWESKZES-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.71
Rot. Bonds4

About [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate

[4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate (PubChem CID 123997652) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate
PubChem CID123997652
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name[4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate
SMILESCOCC1(C#N)C(=O)OC2C(OC(=O)C(C(C)(C)C)C(C)(C)C)CC21
InChIInChI=1S/C19H29NO5/c1-17(2,3)14(18(4,5)6)15(21)24-12-8-11-13(12)25-16(22)19(11,9-20)10-23-7/h11-14H,8,10H2,1-7H3
InChIKeyFZINLWPWESKZES-UHFFFAOYSA-N
XLogP2.71
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate?
The IUPAC name of [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate (CID 123997652) is [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate.
What is the SMILES notation for [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate?
The canonical SMILES for [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate is COCC1(C#N)C(=O)OC2C(OC(=O)C(C(C)(C)C)C(C)(C)C)CC21.
What is the InChIKey of [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate?
The InChIKey is FZINLWPWESKZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-17(2,3)14(18(4,5)6)15(21)24-12-8-11-13(12)25-16(22)19(11,9-20)10-23-7/h11-14H,8,10H2,1-7H3.
What are the key properties of [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate?
[4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate has a molecular weight of 351.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-3,3-dimethylbutanoate is sourced from PubChem (CID 123997652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).