(3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H13ClO4 — CID 658429

IUPAC(3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(Cl)COC(=O)[C@H]1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H13ClO4/c1-6(13)5-17-12(16)10-8-3-2-7(4-8)9(10)11(14)15/h2-3,7-10H,1,4-5H2,(H,14,15)/t7?,8?,9?,10-/m0/s1
InChIKeyJDQQHYBAWBPWFX-VVIYDGDNSA-N
MW256.68 g/mol
LogP1.80
Rot. Bonds4

About (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 658429) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID658429
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name(3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(Cl)COC(=O)[C@H]1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H13ClO4/c1-6(13)5-17-12(16)10-8-3-2-7(4-8)9(10)11(14)15/h2-3,7-10H,1,4-5H2,(H,14,15)/t7?,8?,9?,10-/m0/s1
InChIKeyJDQQHYBAWBPWFX-VVIYDGDNSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 51.80
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 (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 658429) is (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=C(Cl)COC(=O)[C@H]1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JDQQHYBAWBPWFX-VVIYDGDNSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-6(13)5-17-12(16)10-8-3-2-7(4-8)9(10)11(14)15/h2-3,7-10H,1,4-5H2,(H,14,15)/t7?,8?,9?,10-/m0/s1.
What are the key properties of (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 256.68 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 658429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).