propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate

C10H14O3 — CID 22450693

IUPACpropan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)OC(=O)C1C2CCC(=O)C21
InChIInChI=1S/C10H14O3/c1-5(2)13-10(12)9-6-3-4-7(11)8(6)9/h5-6,8-9H,3-4H2,1-2H3
InChIKeyTYBROVGUQNQFGN-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds2

About propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate

propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 22450693) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID22450693
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namepropan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)OC(=O)C1C2CCC(=O)C21
InChIInChI=1S/C10H14O3/c1-5(2)13-10(12)9-6-3-4-7(11)8(6)9/h5-6,8-9H,3-4H2,1-2H3
InChIKeyTYBROVGUQNQFGN-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 22450693) is propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate is CC(C)OC(=O)C1C2CCC(=O)C21.
What is the InChIKey of propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is TYBROVGUQNQFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5(2)13-10(12)9-6-3-4-7(11)8(6)9/h5-6,8-9H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 22450693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).