2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid

C14H20BNO4 — CID 171190999

IUPAC2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid
SMILESCC1(C)OB([C@@H](N)c2ccccc2C(=O)O)OC1(C)C
InChIInChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)11(16)9-7-5-6-8-10(9)12(17)18/h5-8,11H,16H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyMEGAYZSGDMBHHH-NSHDSACASA-N
MW277.13 g/mol
LogP2.02
Rot. Bonds3

About 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid

2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid (PubChem CID 171190999) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid
PubChem CID171190999
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Name2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid
SMILESCC1(C)OB([C@@H](N)c2ccccc2C(=O)O)OC1(C)C
InChIInChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)11(16)9-7-5-6-8-10(9)12(17)18/h5-8,11H,16H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyMEGAYZSGDMBHHH-NSHDSACASA-N
XLogP2.02
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic 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

2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
(2R)-2-amino-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774994
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191384
(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190955
(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191293
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191395
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid?
The IUPAC name of 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid (CID 171190999) is 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid is CC1(C)OB([C@@H](N)c2ccccc2C(=O)O)OC1(C)C.
What is the InChIKey of 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid?
The InChIKey is MEGAYZSGDMBHHH-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)11(16)9-7-5-6-8-10(9)12(17)18/h5-8,11H,16H2,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid?
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid has a molecular weight of 277.13 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid is sourced from PubChem (CID 171190999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).