(3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate

C12H17NO2 — CID 71967666

IUPAC(3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate
SMILESCC(OC(=O)C1=CCCC1)C(C)(C)C#N
InChIInChI=1S/C12H17NO2/c1-9(12(2,3)8-13)15-11(14)10-6-4-5-7-10/h6,9H,4-5,7H2,1-3H3
InChIKeyCLFVYFAFOYZLEB-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.58
Rot. Bonds3

About (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate

(3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate (PubChem CID 71967666) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate
PubChem CID71967666
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate
SMILESCC(OC(=O)C1=CCCC1)C(C)(C)C#N
InChIInChI=1S/C12H17NO2/c1-9(12(2,3)8-13)15-11(14)10-6-4-5-7-10/h6,9H,4-5,7H2,1-3H3
InChIKeyCLFVYFAFOYZLEB-UHFFFAOYSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate?
The IUPAC name of (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate (CID 71967666) is (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate.
What is the SMILES notation for (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate?
The canonical SMILES for (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate is CC(OC(=O)C1=CCCC1)C(C)(C)C#N.
What is the InChIKey of (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate?
The InChIKey is CLFVYFAFOYZLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(12(2,3)8-13)15-11(14)10-6-4-5-7-10/h6,9H,4-5,7H2,1-3H3.
What are the key properties of (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate?
(3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3-methylbutan-2-yl) cyclopentene-1-carboxylate is sourced from PubChem (CID 71967666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).