trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate

C18H21F3O4 — CID 135067376

IUPACtrans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@]1(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3O4/c1-5-24-14(22)13-10-17(13,15(23)25-16(2,3)4)11-6-8-12(9-7-11)18(19,20)21/h6-9,13H,5,10H2,1-4H3/t13-,17-/m0/s1
InChIKeyVZXHXBZAHIPCET-GUYCJALGSA-N
MW358.36 g/mol
LogP3.87
Rot. Bonds4

About trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate

trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate (PubChem CID 135067376) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
PubChem CID135067376
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Nametrans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@]1(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3O4/c1-5-24-14(22)13-10-17(13,15(23)25-16(2,3)4)11-6-8-12(9-7-11)18(19,20)21/h6-9,13H,5,10H2,1-4H3/t13-,17-/m0/s1
InChIKeyVZXHXBZAHIPCET-GUYCJALGSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate with MolForge

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Related Compounds

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cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
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diethyl 1-(3-chlorophenyl)cyclopropane-1,2-dicarboxylate
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ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate (CID 135067376) is trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@]1(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate?
The InChIKey is VZXHXBZAHIPCET-GUYCJALGSA-N. The full InChI is InChI=1S/C18H21F3O4/c1-5-24-14(22)13-10-17(13,15(23)25-16(2,3)4)11-6-8-12(9-7-11)18(19,20)21/h6-9,13H,5,10H2,1-4H3/t13-,17-/m0/s1.
What are the key properties of trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate?
trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 135067376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).