tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate

C16H21F3N2O2 — CID 103820804

IUPACtert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-8-11(10-21)20-13-7-5-4-6-12(13)16(17,18)19/h4-7,11,20H,8-10H2,1-3H3
InChIKeyWWZCKFHZKAMXFZ-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate (PubChem CID 103820804) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
PubChem CID103820804
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nametert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-8-11(10-21)20-13-7-5-4-6-12(13)16(17,18)19/h4-7,11,20H,8-10H2,1-3H3
InChIKeyWWZCKFHZKAMXFZ-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate (CID 103820804) is tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate?
The InChIKey is WWZCKFHZKAMXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-8-11(10-21)20-13-7-5-4-6-12(13)16(17,18)19/h4-7,11,20H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate has a molecular weight of 330.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103820804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).