[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid

C15H21BFNO5 — CID 174202833

IUPAC[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CC(O)CC1c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C15H21BFNO5/c1-15(2,3)23-14(20)18-8-10(19)7-13(18)9-4-5-11(16(21)22)12(17)6-9/h4-6,10,13,19,21-22H,7-8H2,1-3H3
InChIKeyPPEOFPQZFPLZSC-UHFFFAOYSA-N
MW325.15 g/mol
LogP0.55
Rot. Bonds2

About [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid

[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid (PubChem CID 174202833) has the molecular formula C15H21BFNO5 and a molecular weight of 325.15 g/mol. Its IUPAC name is [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
PubChem CID174202833
Molecular FormulaC15H21BFNO5
Molecular Weight325.15 g/mol
Exact Mass325.15
IUPAC Name[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CC(O)CC1c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C15H21BFNO5/c1-15(2,3)23-14(20)18-8-10(19)7-13(18)9-4-5-11(16(21)22)12(17)6-9/h4-6,10,13,19,21-22H,7-8H2,1-3H3
InChIKeyPPEOFPQZFPLZSC-UHFFFAOYSA-N
XLogP0.55
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 66688350
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348408
1-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348407
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785
ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142084360
tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68803265
tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129346048

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid (CID 174202833) is [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid is CC(C)(C)OC(=O)N1CC(O)CC1c1ccc(B(O)O)c(F)c1.
What is the InChIKey of [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid?
The InChIKey is PPEOFPQZFPLZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO5/c1-15(2,3)23-14(20)18-8-10(19)7-13(18)9-4-5-11(16(21)22)12(17)6-9/h4-6,10,13,19,21-22H,7-8H2,1-3H3.
What are the key properties of [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid?
[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid has a molecular weight of 325.15 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid is sourced from PubChem (CID 174202833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).