cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate

C18H21FO6 — CID 134946041

IUPACcis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)[C@@]1(F)C(=O)OCC
InChIInChI=1S/C18H21FO6/c1-4-23-14(20)17(15(21)24-5-2)13(12-10-8-7-9-11-12)18(17,19)16(22)25-6-3/h7-11,13H,4-6H2,1-3H3/t13-,18-/m1/s1
InChIKeyDJOHTEZTNRJKIE-FZKQIMNGSA-N
MW352.36 g/mol
LogP2.17
Rot. Bonds7

About cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate

cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate (PubChem CID 134946041) has the molecular formula C18H21FO6 and a molecular weight of 352.36 g/mol. Its IUPAC name is cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate.

Molecular Properties

Compound Namecis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate
PubChem CID134946041
Molecular FormulaC18H21FO6
Molecular Weight352.36 g/mol
Exact Mass352.13
IUPAC Namecis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)[C@@]1(F)C(=O)OCC
InChIInChI=1S/C18H21FO6/c1-4-23-14(20)17(15(21)24-5-2)13(12-10-8-7-9-11-12)18(17,19)16(22)25-6-3/h7-11,13H,4-6H2,1-3H3/t13-,18-/m1/s1
InChIKeyDJOHTEZTNRJKIE-FZKQIMNGSA-N
XLogP2.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 2925582
Dimethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 272630
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Diethyl 2-(3-cyclopropyl-3-oxo-1-phenylpropyl)malonate
CID 267156
Dimethyl 1-methyl-3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 7655129
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

Frequently Asked Questions

What is the IUPAC name of cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate?
The IUPAC name of cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate (CID 134946041) is cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate.
What is the SMILES notation for cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate?
The canonical SMILES for cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)[C@@]1(F)C(=O)OCC.
What is the InChIKey of cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate?
The InChIKey is DJOHTEZTNRJKIE-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H21FO6/c1-4-23-14(20)17(15(21)24-5-2)13(12-10-8-7-9-11-12)18(17,19)16(22)25-6-3/h7-11,13H,4-6H2,1-3H3/t13-,18-/m1/s1.
What are the key properties of cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate?
cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate has a molecular weight of 352.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate is sourced from PubChem (CID 134946041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).