tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate

C11H19F2NO3 — CID 177223139

IUPACtert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CCO
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-7-11(12,13)6-8(14)4-5-15/h8,15H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyJLYVLFDVZNQKOJ-MRVPVSSYSA-N
MW251.27 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 177223139) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID177223139
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CCO
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-7-11(12,13)6-8(14)4-5-15/h8,15H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyJLYVLFDVZNQKOJ-MRVPVSSYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 140752905
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 134533962
tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123284066
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 155904404
tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 175009502
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 177223139) is tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CCO.
What is the InChIKey of tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is JLYVLFDVZNQKOJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-7-11(12,13)6-8(14)4-5-15/h8,15H,4-7H2,1-3H3/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177223139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).