tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate

C15H19F2NO3 — CID 90691469

IUPACtert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(F)c2F)[C@@H]1O
InChIInChI=1S/C15H19F2NO3/c1-15(2,3)21-14(20)18-8-7-10(13(18)19)9-5-4-6-11(16)12(9)17/h4-6,10,13,19H,7-8H2,1-3H3/t10?,13-/m0/s1
InChIKeyUTZWXJFMZBWSJK-HQVZTVAUSA-N
MW299.32 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate (PubChem CID 90691469) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
PubChem CID90691469
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nametert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(F)c2F)[C@@H]1O
InChIInChI=1S/C15H19F2NO3/c1-15(2,3)21-14(20)18-8-7-10(13(18)19)9-5-4-6-11(16)12(9)17/h4-6,10,13,19H,7-8H2,1-3H3/t10?,13-/m0/s1
InChIKeyUTZWXJFMZBWSJK-HQVZTVAUSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate
CID 114059616
tert-butyl 2-[5-(3-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
CID 118677205
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
CID 114058413
tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 131873358
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 138703234
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate
CID 141022129
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl N-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate
CID 58467988
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate (CID 90691469) is tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(F)c2F)[C@@H]1O.
What is the InChIKey of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UTZWXJFMZBWSJK-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-15(2,3)21-14(20)18-8-7-10(13(18)19)9-5-4-6-11(16)12(9)17/h4-6,10,13,19H,7-8H2,1-3H3/t10?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90691469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).