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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Related Compounds

methyl 3,5-dichloro-1-hydroxy-4-oxo-2-[(Z)-prop-1-enyl]cyclopent-2-ene-1-carboxylate
CID 20838648
(5-acetyloxy-4-oxo-2-prop-1-enylcyclopent-2-en-1-yl) acetate
CID 75168992
methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11557612
methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
CID 11371155
dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate
CID 139658789
methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate
CID 138978417
methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 163374181
methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate
CID 71658168
(4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate
CID 14810167

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).