propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate

C11H13NO3 — CID 10560247

IUPACpropan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)OC(=O)[C@@]1(C#N)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C11H13NO3/c1-6(2)15-10(14)11(5-12)7-3-4-8(13)9(7)11/h6-7,9H,3-4H2,1-2H3/t7-,9-,11+/m0/s1
InChIKeyBJUXQIAVXZLDBK-OVYXKVPISA-N
MW207.23 g/mol
LogP1.06
Rot. Bonds2

About propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate

propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 10560247) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID10560247
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namepropan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)OC(=O)[C@@]1(C#N)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C11H13NO3/c1-6(2)15-10(14)11(5-12)7-3-4-8(13)9(7)11/h6-7,9H,3-4H2,1-2H3/t7-,9-,11+/m0/s1
InChIKeyBJUXQIAVXZLDBK-OVYXKVPISA-N
XLogP1.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 10560247) is propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate is CC(C)OC(=O)[C@@]1(C#N)[C@@H]2C(=O)CC[C@@H]21.
What is the InChIKey of propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is BJUXQIAVXZLDBK-OVYXKVPISA-N. The full InChI is InChI=1S/C11H13NO3/c1-6(2)15-10(14)11(5-12)7-3-4-8(13)9(7)11/h6-7,9H,3-4H2,1-2H3/t7-,9-,11+/m0/s1.
What are the key properties of propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,5S,6R)-6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 10560247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).