tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate

C17H20F3NO4 — CID 164527604

IUPACtert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cc(F)cc(C2CC(F)(F)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(23)21-9-17(19,20)8-13(21)10-5-11(14(22)24-4)7-12(18)6-10/h5-7,13H,8-9H2,1-4H3
InChIKeyJDYFNXIWYGCJSQ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate (PubChem CID 164527604) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
PubChem CID164527604
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Nametert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cc(F)cc(C2CC(F)(F)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(23)21-9-17(19,20)8-13(21)10-5-11(14(22)24-4)7-12(18)6-10/h5-7,13H,8-9H2,1-4H3
InChIKeyJDYFNXIWYGCJSQ-UHFFFAOYSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 166590031
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
methyl 3,5-difluorobenzoate
CID 2775360
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate
CID 58617168
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate (CID 164527604) is tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate is COC(=O)c1cc(F)cc(C2CC(F)(F)CN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is JDYFNXIWYGCJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(23)21-9-17(19,20)8-13(21)10-5-11(14(22)24-4)7-12(18)6-10/h5-7,13H,8-9H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-(3-fluoro-5-methoxycarbonylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164527604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).