[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O4 — CID 101371570

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H18O4/c1-3-16-12(14)8(2)17-13(15)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyXUVPTRSQTGLSHG-UKKRHICBSA-N
MW238.28 g/mol
LogP1.69
Rot. Bonds4

About [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101371570) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101371570
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H18O4/c1-3-16-12(14)8(2)17-13(15)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyXUVPTRSQTGLSHG-UKKRHICBSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22250739
1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012026
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 168788157
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
[methyl-di(propan-2-yl)silyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 141103584
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69369090
bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane
CID 158217531
(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59385655
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101371570) is [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XUVPTRSQTGLSHG-UKKRHICBSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-12(14)8(2)17-13(15)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101371570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).