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

C10H12O4 — CID 11435525

IUPAC(1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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)/t5-,6+,7-,8+/m1/s1
InChIKeyJYZKYCYHXBQTCY-CWKFCGSDSA-N
MW196.20 g/mol
LogP0.68
Rot. Bonds2

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

(1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11435525) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11435525
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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)/t5-,6+,7-,8+/m1/s1
InChIKeyJYZKYCYHXBQTCY-CWKFCGSDSA-N
XLogP0.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11435525) is (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JYZKYCYHXBQTCY-CWKFCGSDSA-N. 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)/t5-,6+,7-,8+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11435525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).