methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H16O4 — CID 134894154

IUPACmethyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H16O4/c1-15-10(13)7-12(11(14)16-2)6-8-3-4-9(12)5-8/h3-4,8-9H,5-7H2,1-2H3/t8-,9+,12+/m0/s1
InChIKeyMLDORSKDIKGXTB-YGOYTEALSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds3

About methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134894154) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134894154
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H16O4/c1-15-10(13)7-12(11(14)16-2)6-8-3-4-9(12)5-8/h3-4,8-9H,5-7H2,1-2H3/t8-,9+,12+/m0/s1
InChIKeyMLDORSKDIKGXTB-YGOYTEALSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

Methyl nadic anhydride
CID 32802
Dimethyl carbate
CID 10921747
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
2-Methyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 98465
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
cis-5-Norbornene-endo-2,3-dicarboxylic acid monomethyl ester
CID 11435525
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134894154) is methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C[C@]1(C(=O)OC)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MLDORSKDIKGXTB-YGOYTEALSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-10(13)7-12(11(14)16-2)6-8-3-4-9(12)5-8/h3-4,8-9H,5-7H2,1-2H3/t8-,9+,12+/m0/s1.
What are the key properties of methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134894154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).