benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate

C13H14F3NO3 — CID 178195250

IUPACbenzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)10-6-17(7-11(10)18)12(19)20-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2/t10-,11-/m0/s1
InChIKeyAQKIIMYUSHIJDF-QWRGUYRKSA-N
MW289.25 g/mol
LogP2.18
Rot. Bonds2

About benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate

benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 178195250) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID178195250
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namebenzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)10-6-17(7-11(10)18)12(19)20-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2/t10-,11-/m0/s1
InChIKeyAQKIIMYUSHIJDF-QWRGUYRKSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
9H-fluoren-9-ylmethyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195231
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 178195250) is benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](C(F)(F)F)C1.
What is the InChIKey of benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is AQKIIMYUSHIJDF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)10-6-17(7-11(10)18)12(19)20-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2/t10-,11-/m0/s1.
What are the key properties of benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 178195250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).