cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate

C16H17FO5 — CID 164672096

IUPACcis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](C=O)[C@@H]1c1ccccc1F
InChIInChI=1S/C16H17FO5/c1-3-21-14(19)16(15(20)22-4-2)11(9-18)13(16)10-7-5-6-8-12(10)17/h5-9,11,13H,3-4H2,1-2H3/t11-,13-/m0/s1
InChIKeySISQINSVIYHUJH-AAEUAGOBSA-N
MW308.31 g/mol
LogP1.85
Rot. Bonds6

About cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate

cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate (PubChem CID 164672096) has the molecular formula C16H17FO5 and a molecular weight of 308.31 g/mol. Its IUPAC name is cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
PubChem CID164672096
Molecular FormulaC16H17FO5
Molecular Weight308.31 g/mol
Exact Mass308.11
IUPAC Namecis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](C=O)[C@@H]1c1ccccc1F
InChIInChI=1S/C16H17FO5/c1-3-21-14(19)16(15(20)22-4-2)11(9-18)13(16)10-7-5-6-8-12(10)17/h5-9,11,13H,3-4H2,1-2H3/t11-,13-/m0/s1
InChIKeySISQINSVIYHUJH-AAEUAGOBSA-N
XLogP1.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Diethyl 2-(3-cyclopropyl-3-oxo-1-phenylpropyl)malonate
CID 267156
Diethyl 3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 2916735
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Dimethyl 2-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 24808645
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Ethyl 2-methyl-2-phenylcyclopropane-1-carboxylate
CID 316924
Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate
CID 9904855
dimethyl 2-[(1R)-1-(3-fluorophenyl)prop-2-enyl]propanedioate
CID 9943252
trans-2-(4-Fluoro-phenyl)-cyclopropanecarboxylic acid ethyl ester
CID 71263929
Dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate
CID 101347116

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate (CID 164672096) is cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](C=O)[C@@H]1c1ccccc1F.
What is the InChIKey of cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate?
The InChIKey is SISQINSVIYHUJH-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H17FO5/c1-3-21-14(19)16(15(20)22-4-2)11(9-18)13(16)10-7-5-6-8-12(10)17/h5-9,11,13H,3-4H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate?
cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate has a molecular weight of 308.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (2S,3S)-2-(2-fluorophenyl)-3-formylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 164672096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).