tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

C10H17F2NO3 — CID 162342554

IUPACtert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(F)F
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-5-6(14)4-7(13)8(11)12/h6-8,14H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyGRUBQHUBZNSRIH-RNFRBKRXSA-N
MW237.25 g/mol
LogP1.62
Rot. Bonds1

About tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 162342554) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID162342554
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nametert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(F)F
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-5-6(14)4-7(13)8(11)12/h6-8,14H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyGRUBQHUBZNSRIH-RNFRBKRXSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
tert-butyl 4-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 154523095
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
CID 135018405
tert-butyl (2R,4R)-2-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-4-hydroxypyrrolidine-1-carboxylate
CID 154434972
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135728987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 162342554) is tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(F)F.
What is the InChIKey of tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GRUBQHUBZNSRIH-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-5-6(14)4-7(13)8(11)12/h6-8,14H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 162342554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).