[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid

C16H24BNO4 — CID 67451416

IUPAC[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2B(O)O)C1
InChIInChI=1S/C16H24BNO4/c1-16(2,3)22-15(19)18-9-8-12(11-18)10-13-6-4-5-7-14(13)17(20)21/h4-7,12,20-21H,8-11H2,1-3H3
InChIKeyXBHHLUQTTKQEMO-UHFFFAOYSA-N
MW305.18 g/mol
LogP1.17
Rot. Bonds3

About [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid

[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid (PubChem CID 67451416) has the molecular formula C16H24BNO4 and a molecular weight of 305.18 g/mol. Its IUPAC name is [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
PubChem CID67451416
Molecular FormulaC16H24BNO4
Molecular Weight305.18 g/mol
Exact Mass305.18
IUPAC Name[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2B(O)O)C1
InChIInChI=1S/C16H24BNO4/c1-16(2,3)22-15(19)18-9-8-12(11-18)10-13-6-4-5-7-14(13)17(20)21/h4-7,12,20-21H,8-11H2,1-3H3
InChIKeyXBHHLUQTTKQEMO-UHFFFAOYSA-N
XLogP1.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 173128746
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid (CID 67451416) is [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)N1CCC(Cc2ccccc2B(O)O)C1.
What is the InChIKey of [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid?
The InChIKey is XBHHLUQTTKQEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO4/c1-16(2,3)22-15(19)18-9-8-12(11-18)10-13-6-4-5-7-14(13)17(20)21/h4-7,12,20-21H,8-11H2,1-3H3.
What are the key properties of [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid?
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid has a molecular weight of 305.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 67451416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).