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

C11H16O3 — CID 22081518

IUPAC2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)COC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21
InChIInChI=1S/C11H16O3/c1-6(2)5-14-11(13)10-7-3-4-8(12)9(7)10/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1
InChIKeyASHYHINXGZOLEW-UJNFCWOMSA-N
MW196.25 g/mol
LogP1.41
Rot. Bonds3

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

2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 22081518) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID22081518
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)COC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21
InChIInChI=1S/C11H16O3/c1-6(2)5-14-11(13)10-7-3-4-8(12)9(7)10/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1
InChIKeyASHYHINXGZOLEW-UJNFCWOMSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 22081518) is 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate is CC(C)COC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21.
What is the InChIKey of 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is ASHYHINXGZOLEW-UJNFCWOMSA-N. The full InChI is InChI=1S/C11H16O3/c1-6(2)5-14-11(13)10-7-3-4-8(12)9(7)10/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1.
What are the key properties of 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (1R,5S,6R)-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 22081518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).