tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate

C16H21F3N2O4 — CID 90406004

IUPACtert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2cccc(OC(F)(F)F)c2)[C@@H](O)C1
InChIInChI=1S/C16H21F3N2O4/c1-15(2,3)25-14(23)21-8-12(13(22)9-21)20-10-5-4-6-11(7-10)24-16(17,18)19/h4-7,12-13,20,22H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeySQOWNGVSVRGPTC-STQMWFEESA-N
MW362.35 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate (PubChem CID 90406004) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
PubChem CID90406004
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2cccc(OC(F)(F)F)c2)[C@@H](O)C1
InChIInChI=1S/C16H21F3N2O4/c1-15(2,3)25-14(23)21-8-12(13(22)9-21)20-10-5-4-6-11(7-10)24-16(17,18)19/h4-7,12-13,20,22H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeySQOWNGVSVRGPTC-STQMWFEESA-N
XLogP2.98
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
4-[3-(trifluoromethoxy)anilino]oxolan-3-ol
CID 60899392
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
N-[3-(trifluoromethoxy)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121637
tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 126417188
N-methyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586079
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
4-acetyl-2-methyl-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 71846830
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
CID 166132844
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate (CID 90406004) is tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(OC(F)(F)F)c2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate?
The InChIKey is SQOWNGVSVRGPTC-STQMWFEESA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-15(2,3)25-14(23)21-8-12(13(22)9-21)20-10-5-4-6-11(7-10)24-16(17,18)19/h4-7,12-13,20,22H,8-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90406004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).