ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate

C9H12O4 — CID 66727794

IUPACethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CC(O)C(=O)C21
InChIInChI=1S/C9H12O4/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h4-7,10H,2-3H2,1H3
InChIKeyAGVOMKADPRIOFP-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.25
Rot. Bonds2

About ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 66727794) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID66727794
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CC(O)C(=O)C21
InChIInChI=1S/C9H12O4/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h4-7,10H,2-3H2,1H3
InChIKeyAGVOMKADPRIOFP-UHFFFAOYSA-N
XLogP-0.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 67718407
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 169274214
ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11041394
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 66665430
ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10487788
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 66727794) is ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CC(O)C(=O)C21.
What is the InChIKey of ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is AGVOMKADPRIOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h4-7,10H,2-3H2,1H3.
What are the key properties of ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 184.19 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 66727794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).