tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate

C15H20FNO3 — CID 83855863

IUPACtert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1cccc(O)c1
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-9-11(16)8-13(17)10-5-4-6-12(18)7-10/h4-7,11,13,18H,8-9H2,1-3H3
InChIKeySAJUKIXZBQJSEA-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 83855863) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
PubChem CID83855863
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nametert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1cccc(O)c1
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-9-11(16)8-13(17)10-5-4-6-12(18)7-10/h4-7,11,13,18H,8-9H2,1-3H3
InChIKeySAJUKIXZBQJSEA-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
tert-butyl (2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175470940
tert-butyl (2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490490
tert-butyl 4-amino-2-(3-methylphenyl)piperidine-1-carboxylate
CID 84814848
tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate
CID 157387642
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
CID 176768469
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate (CID 83855863) is tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1c1cccc(O)c1.
What is the InChIKey of tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is SAJUKIXZBQJSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-9-11(16)8-13(17)10-5-4-6-12(18)7-10/h4-7,11,13,18H,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate?
tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 83855863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).