tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate

C16H19FN2O3 — CID 66688350

IUPACtert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C16H19FN2O3/c1-16(2,3)22-15(21)19-9-13(20)7-14(19)11-4-10(8-18)5-12(17)6-11/h4-6,13-14,20H,7,9H2,1-3H3
InChIKeyVGLRSMKGPIJPQY-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.74
Rot. Bonds1

About tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 66688350) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID66688350
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Nametert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C16H19FN2O3/c1-16(2,3)22-15(21)19-9-13(20)7-14(19)11-4-10(8-18)5-12(17)6-11/h4-6,13-14,20H,7,9H2,1-3H3
InChIKeyVGLRSMKGPIJPQY-UHFFFAOYSA-N
XLogP2.74
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286
(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 141439107
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-oxopyrrolidine-1-carboxylate
CID 66691095
[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
CID 174202833
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate
CID 165457136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate (CID 66688350) is tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)CC1c1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is VGLRSMKGPIJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-16(2,3)22-15(21)19-9-13(20)7-14(19)11-4-10(8-18)5-12(17)6-11/h4-6,13-14,20H,7,9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66688350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).