ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate

C14H16O3 — CID 135039804

IUPACethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
SMILESCCOC(=O)c1cccc([C@@H]2C=C[C@@H](O)C2)c1
InChIInChI=1S/C14H16O3/c1-2-17-14(16)12-5-3-4-10(8-12)11-6-7-13(15)9-11/h3-8,11,13,15H,2,9H2,1H3/t11-,13-/m1/s1
InChIKeyFEAAEMMPWMQMMB-DGCLKSJQSA-N
MW232.28 g/mol
LogP2.27
Rot. Bonds3

About ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate

ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate (PubChem CID 135039804) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
PubChem CID135039804
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
SMILESCCOC(=O)c1cccc([C@@H]2C=C[C@@H](O)C2)c1
InChIInChI=1S/C14H16O3/c1-2-17-14(16)12-5-3-4-10(8-12)11-6-7-13(15)9-11/h3-8,11,13,15H,2,9H2,1H3/t11-,13-/m1/s1
InChIKeyFEAAEMMPWMQMMB-DGCLKSJQSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
CID 135039820
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate
CID 58617185
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(2-phenyloxan-4-yl)benzoate
CID 134942481
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
CID 158970570
CID 158970570
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-(125I)iodobenzoate
CID 122674762
ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride
CID 158550449

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate?
The IUPAC name of ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate (CID 135039804) is ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate is CCOC(=O)c1cccc([C@@H]2C=C[C@@H](O)C2)c1.
What is the InChIKey of ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate?
The InChIKey is FEAAEMMPWMQMMB-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-17-14(16)12-5-3-4-10(8-12)11-6-7-13(15)9-11/h3-8,11,13,15H,2,9H2,1H3/t11-,13-/m1/s1.
What are the key properties of ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate?
ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate is sourced from PubChem (CID 135039804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).