methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate

C10H11ClO4 — CID 162955570

IUPACmethyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate
SMILESCC=CC1=CC(=O)[C@H](Cl)[C@]1(O)C(=O)OC
InChIInChI=1S/C10H11ClO4/c1-3-4-6-5-7(12)8(11)10(6,14)9(13)15-2/h3-5,8,14H,1-2H3/t8-,10-/m0/s1
InChIKeyHSATYRFYDXEDDB-WPRPVWTQSA-N
MW230.65 g/mol
LogP0.58
Rot. Bonds2

About methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate

methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate (PubChem CID 162955570) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate
PubChem CID162955570
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Namemethyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate
SMILESCC=CC1=CC(=O)[C@H](Cl)[C@]1(O)C(=O)OC
InChIInChI=1S/C10H11ClO4/c1-3-4-6-5-7(12)8(11)10(6,14)9(13)15-2/h3-5,8,14H,1-2H3/t8-,10-/m0/s1
InChIKeyHSATYRFYDXEDDB-WPRPVWTQSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate (CID 162955570) is methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate is CC=CC1=CC(=O)[C@H](Cl)[C@]1(O)C(=O)OC.
What is the InChIKey of methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate?
The InChIKey is HSATYRFYDXEDDB-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H11ClO4/c1-3-4-6-5-7(12)8(11)10(6,14)9(13)15-2/h3-5,8,14H,1-2H3/t8-,10-/m0/s1.
What are the key properties of methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate?
methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate has a molecular weight of 230.65 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 162955570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).