tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

C10H17F2NO3 — CID 155893931

IUPACtert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(C(F)F)C1
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-4-6(8(11)12)7(14)5-13/h6-8,14H,4-5H2,1-3H3
InChIKeyUVLFZLVFVGZFGG-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 155893931) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID155893931
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nametert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(C(F)F)C1
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-4-6(8(11)12)7(14)5-13/h6-8,14H,4-5H2,1-3H3
InChIKeyUVLFZLVFVGZFGG-UHFFFAOYSA-N
XLogP1.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate
CID 71305702
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
(2S)-2-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 124573048
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 155893931) is tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(C(F)F)C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UVLFZLVFVGZFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-4-6(8(11)12)7(14)5-13/h6-8,14H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155893931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).