triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate

C14H20O6 — CID 25128428

IUPACtriethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
SMILESCCOC(=O)C1=CC[C@H](C(=O)OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C14H20O6/c1-4-18-12(15)9-7-8-10(13(16)19-5-2)11(9)14(17)20-6-3/h7,10-11H,4-6,8H2,1-3H3/t10-,11-/m0/s1
InChIKeySVKZQDFJAKNWHJ-QWRGUYRKSA-N
MW284.31 g/mol
LogP1.24
Rot. Bonds6

About triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate

triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate (PubChem CID 25128428) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
PubChem CID25128428
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametriethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
SMILESCCOC(=O)C1=CC[C@H](C(=O)OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C14H20O6/c1-4-18-12(15)9-7-8-10(13(16)19-5-2)11(9)14(17)20-6-3/h7,10-11H,4-6,8H2,1-3H3/t10-,11-/m0/s1
InChIKeySVKZQDFJAKNWHJ-QWRGUYRKSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Vibralactone L
CID 131849277
Vibralactone S
CID 132566490
Paralactonic acid D
CID 146683308
Diethyl cyclopent-2-ene-1,2-dicarboxylate
CID 10242278
Diethyl cyclopent-3-ene-1,3-dicarboxylate
CID 14936175
Dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 639166
triethyl (1R,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 10334056
1,2-Dimethyl 4-oxo-2-cyclopentene-1,2-dicarboxylate
CID 59165463
dimethyl (1R)-4-fluorocyclopent-2-ene-1,2-dicarboxylate
CID 135226188
3-O-ethyl 1-O-methyl cyclopent-3-ene-1,3-dicarboxylate
CID 10081438
Dimethyl cyclopent-3-ene-1,3-dicarboxylate
CID 10375117

Frequently Asked Questions

What is the IUPAC name of triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate?
The IUPAC name of triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate (CID 25128428) is triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate is CCOC(=O)C1=CC[C@H](C(=O)OCC)[C@H]1C(=O)OCC.
What is the InChIKey of triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate?
The InChIKey is SVKZQDFJAKNWHJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-18-12(15)9-7-8-10(13(16)19-5-2)11(9)14(17)20-6-3/h7,10-11H,4-6,8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate?
triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 25128428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).