tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

C17H22F3NO3 — CID 58580691

IUPACtert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(23)21-9-5-8-13(21)14(22)11-6-4-7-12(10-11)17(18,19)20/h4,6-7,10,13-14,22H,5,8-9H2,1-3H3/t13-,14?/m0/s1
InChIKeyVHCSVMHKMXOPGY-LSLKUGRBSA-N
MW345.36 g/mol
LogP4.14
Rot. Bonds2

About tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58580691) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID58580691
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(23)21-9-5-8-13(21)14(22)11-6-4-7-12(10-11)17(18,19)20/h4,6-7,10,13-14,22H,5,8-9H2,1-3H3/t13-,14?/m0/s1
InChIKeyVHCSVMHKMXOPGY-LSLKUGRBSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 58580691) is tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VHCSVMHKMXOPGY-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-16(2,3)24-15(23)21-9-5-8-13(21)14(22)11-6-4-7-12(10-11)17(18,19)20/h4,6-7,10,13-14,22H,5,8-9H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58580691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).