ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate

C13H20O3 — CID 69021781

IUPACethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C13H20O3/c1-4-16-11(15)8-13-6-5-9(7-10(13)14)12(13,2)3/h9H,4-8H2,1-3H3/t9-,13+/m1/s1
InChIKeyQOXCPDMMXCDGEW-RNCFNFMXSA-N
MW224.30 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate

ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 69021781) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
PubChem CID69021781
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C13H20O3/c1-4-16-11(15)8-13-6-5-9(7-10(13)14)12(13,2)3/h9H,4-8H2,1-3H3/t9-,13+/m1/s1
InChIKeyQOXCPDMMXCDGEW-RNCFNFMXSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310
7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174396903
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate
CID 174798881
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl dihydrogen phosphate
CID 174251091
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
CID 174754651
7,7-dimethyl-1-(methylperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90381227
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
7,7-dimethyl-1-(2-methylpropoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174300096
CID 90772571
CID 90772571

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate (CID 69021781) is ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate is CCOC(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is QOXCPDMMXCDGEW-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-16-11(15)8-13-6-5-9(7-10(13)14)12(13,2)3/h9H,4-8H2,1-3H3/t9-,13+/m1/s1.
What are the key properties of ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate?
ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 69021781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).