(5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate

C16H23NO4 — CID 138459908

IUPAC(5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC(C(C)=O)C(C#N)(C2)C1O
InChIInChI=1S/C16H23NO4/c1-5-15(3,4)14(20)21-12-10-6-11(9(2)18)16(7-10,8-17)13(12)19/h10-13,19H,5-7H2,1-4H3
InChIKeyIVBJWWOLWFCOOQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.83
Rot. Bonds4

About (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate

(5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate (PubChem CID 138459908) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
PubChem CID138459908
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC(C(C)=O)C(C#N)(C2)C1O
InChIInChI=1S/C16H23NO4/c1-5-15(3,4)14(20)21-12-10-6-11(9(2)18)16(7-10,8-17)13(12)19/h10-13,19H,5-7H2,1-4H3
InChIKeyIVBJWWOLWFCOOQ-UHFFFAOYSA-N
XLogP1.83
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The IUPAC name of (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate (CID 138459908) is (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC(C(C)=O)C(C#N)(C2)C1O.
What is the InChIKey of (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The InChIKey is IVBJWWOLWFCOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-15(3,4)14(20)21-12-10-6-11(9(2)18)16(7-10,8-17)13(12)19/h10-13,19H,5-7H2,1-4H3.
What are the key properties of (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
(5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 138459908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).