tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C16H19F4NO2 — CID 170901888

IUPACtert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F4NO2/c1-15(2,3)23-14(22)21-6-4-5-13(21)10-7-11(16(18,19)20)9-12(17)8-10/h7-9,13H,4-6H2,1-3H3
InChIKeyLCIWNSQLKPWQDK-UHFFFAOYSA-N
MW333.33 g/mol
LogP4.92
Rot. Bonds1

About tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 170901888) has the molecular formula C16H19F4NO2 and a molecular weight of 333.33 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID170901888
Molecular FormulaC16H19F4NO2
Molecular Weight333.33 g/mol
Exact Mass333.14
IUPAC Nametert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F4NO2/c1-15(2,3)23-14(22)21-6-4-5-13(21)10-7-11(16(18,19)20)9-12(17)8-10/h7-9,13H,4-6H2,1-3H3
InChIKeyLCIWNSQLKPWQDK-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate
CID 172593674
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 66714907
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 170901888) is tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is LCIWNSQLKPWQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO2/c1-15(2,3)23-14(22)21-6-4-5-13(21)10-7-11(16(18,19)20)9-12(17)8-10/h7-9,13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 333.33 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170901888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).