trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate

C13H14O4 — CID 101070997

IUPACtrans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1C(=O)Oc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-16-12(14)10-8-11(10)13(15)17-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11-/m1/s1
InChIKeyNWAGFXZGZAKRGT-GHMZBOCLSA-N
MW234.25 g/mol
LogP1.79
Rot. Bonds4

About trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate

trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate (PubChem CID 101070997) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
PubChem CID101070997
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nametrans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1C(=O)Oc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-16-12(14)10-8-11(10)13(15)17-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11-/m1/s1
InChIKeyNWAGFXZGZAKRGT-GHMZBOCLSA-N
XLogP1.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1S,2R)-2-phenoxycyclopropane-1-carboxylate
CID 134969081
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
CID 91727998
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
ethyl 2-(2-phenylethylcarbamoyl)cyclopropane-1-carboxylate
CID 102105174
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338

Frequently Asked Questions

What is the IUPAC name of trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate (CID 101070997) is trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@H]1C(=O)Oc1ccccc1.
What is the InChIKey of trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate?
The InChIKey is NWAGFXZGZAKRGT-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-16-12(14)10-8-11(10)13(15)17-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11-/m1/s1.
What are the key properties of trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate?
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 101070997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).