tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate

C11H18F3NO3 — CID 97357366

IUPACtert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-10(2,3)18-9(17)15-4-7(6-16)8(5-15)11(12,13)14/h7-8,16H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyGXFXYRPLLNFRNI-YUMQZZPRSA-N
MW269.26 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 97357366) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID97357366
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nametert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-10(2,3)18-9(17)15-4-7(6-16)8(5-15)11(12,13)14/h7-8,16H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyGXFXYRPLLNFRNI-YUMQZZPRSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 97357366) is tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)[C@@H](C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is GXFXYRPLLNFRNI-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-10(2,3)18-9(17)15-4-7(6-16)8(5-15)11(12,13)14/h7-8,16H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97357366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).