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Molecule
B-[4-(1-Piperidinylcarbonyl)Phenyl]Boronic Acid
CAS: 389621-83-4 · C12H16BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 389621-83-4
- Molecular Formula
- C12H16BNO3
- Molecular Mass
- 233.08 g/mol
Identifiers
CAS Registry Number
389621-83-4
SMILES
O=C(c1ccc(B(O)O)cc1)N1CCCCC1
InChI Key
PUXUKRSBJVVKMD-UHFFFAOYSA-N
InChI
InChI=1S/C12H16BNO3/c15-12(14-8-2-1-3-9-14)10-4-6-11(7-5-10)13(16)17/h4-7,16-17H,1-3,8-9H2
Names and Synonyms
- B-[4-(1-Piperidinylcarbonyl)Phenyl]Boronic Acid Synonym
- Boronic acid, B-[4-(1-piperidinylcarbonyl)phenyl]- Synonym
- Boronic acid, [4-(1-piperidinylcarbonyl)phenyl]- Synonym
- B-[4-(1-Piperidinylcarbonyl)phenyl]boronic acid Synonym
- 4-(Piperidin-1-ylcarbonyl)phenylboronic acid Synonym
- 4-(Piperidine-1-carbonyl)benzeneboronic acid Synonym
- [4-(Piperidine-1-carbonyl)phenyl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.08 g/mol | CAS Common Chemistry |
| 233.07599999999994 g/mol | RDKit | |
| 233.122323772 g/mol | RDKit | |
| 233.076 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)B(O)O)N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16BNO3/c15-12(14-8-2-1-3-9-14)10-4-6-11(7-5-10)13(16)17/h4-7,16-17H,1-3,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PUXUKRSBJVVKMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-[4-(1-Piperidinylcarbonyl)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.77 Ų | RDKit |
| 60.54 Ų | chempirical lib | |
| LogP | -0.007500000000000506 | RDKit |
| -0.0075 | RDKit | |
| Molar Refractivity | 66.02210000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 233.074 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 233.08 g/mol. Edit any field — others recompute live.
