(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H11O4- — CID 11892964

IUPAC(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H,11,12)/p-1/t5-,6+,7-,8+/m0/s1
InChIKeyJYZKYCYHXBQTCY-FKSUSPILSA-M
MW195.19 g/mol
LogP-0.65
Rot. Bonds2

About (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11892964) has the molecular formula C10H11O4- and a molecular weight of 195.19 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11892964
Molecular FormulaC10H11O4-
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H,11,12)/p-1/t5-,6+,7-,8+/m0/s1
InChIKeyJYZKYCYHXBQTCY-FKSUSPILSA-M
XLogP-0.65
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 5-0.65
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

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate
CID 58520265
methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12873886
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7218088

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11892964) is (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JYZKYCYHXBQTCY-FKSUSPILSA-M. The full InChI is InChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H,11,12)/p-1/t5-,6+,7-,8+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 195.19 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11892964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).