2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid

C10H14O5 — CID 3246182

IUPAC2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
SMILESCCOC(=O)[C@]1(CC(=O)O)CCCC1=O
InChIInChI=1S/C10H14O5/c1-2-15-9(14)10(6-8(12)13)5-3-4-7(10)11/h2-6H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyJJTRRJRRBRCVSC-JTQLQIEISA-N
MW214.22 g/mol
LogP0.76
Rot. Bonds4

About 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid

2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid (PubChem CID 3246182) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
PubChem CID3246182
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
SMILESCCOC(=O)[C@]1(CC(=O)O)CCCC1=O
InChIInChI=1S/C10H14O5/c1-2-15-9(14)10(6-8(12)13)5-3-4-7(10)11/h2-6H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyJJTRRJRRBRCVSC-JTQLQIEISA-N
XLogP0.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl 2-oxo-1-(2-phenylselanylprop-2-enyl)cyclopentane-1-carboxylate
CID 10617904
ethyl 2-oxo-1-(2-oxo-2-pyridin-4-ylethyl)cyclopentane-1-carboxylate
CID 23631348
ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 23631347
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
CID 170615998
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid (CID 3246182) is 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid is CCOC(=O)[C@]1(CC(=O)O)CCCC1=O.
What is the InChIKey of 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid?
The InChIKey is JJTRRJRRBRCVSC-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O5/c1-2-15-9(14)10(6-8(12)13)5-3-4-7(10)11/h2-6H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid?
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid has a molecular weight of 214.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid is sourced from PubChem (CID 3246182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).