2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol

C14H21BN2O6 — CID 171191250

IUPAC2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc([C@H](N)B2OC(C)(C)C(C)(C)O2)c1O
InChIInChI=1S/C14H21BN2O6/c1-13(2)14(3,4)23-15(22-13)12(16)9-6-8(17(19)20)7-10(21-5)11(9)18/h6-7,12,18H,16H2,1-5H3/t12-/m0/s1
InChIKeyGYJKATUAKSRJDT-LBPRGKRZSA-N
MW324.14 g/mol
LogP1.94
Rot. Bonds4

About 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol

2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol (PubChem CID 171191250) has the molecular formula C14H21BN2O6 and a molecular weight of 324.14 g/mol. Its IUPAC name is 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol.

Molecular Properties

Compound Name2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
PubChem CID171191250
Molecular FormulaC14H21BN2O6
Molecular Weight324.14 g/mol
Exact Mass324.15
IUPAC Name2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc([C@H](N)B2OC(C)(C)C(C)(C)O2)c1O
InChIInChI=1S/C14H21BN2O6/c1-13(2)14(3,4)23-15(22-13)12(16)9-6-8(17(19)20)7-10(21-5)11(9)18/h6-7,12,18H,16H2,1-5H3/t12-/m0/s1
InChIKeyGYJKATUAKSRJDT-LBPRGKRZSA-N
XLogP1.94
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol 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]-6-methoxy-4-nitrophenol
CID 171191590
2-[(1R)-1-amino-3-hydroxypropyl]-6-methoxy-4-nitrophenol
CID 171216386
3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
CID 170875730
2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
CID 171236013
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol
CID 171235989
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol
CID 171191350
2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171236006
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol?
The IUPAC name of 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol (CID 171191250) is 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol.
What is the SMILES notation for 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol?
The canonical SMILES for 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol is COc1cc([N+](=O)[O-])cc([C@H](N)B2OC(C)(C)C(C)(C)O2)c1O.
What is the InChIKey of 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol?
The InChIKey is GYJKATUAKSRJDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21BN2O6/c1-13(2)14(3,4)23-15(22-13)12(16)9-6-8(17(19)20)7-10(21-5)11(9)18/h6-7,12,18H,16H2,1-5H3/t12-/m0/s1.
What are the key properties of 2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol?
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol has a molecular weight of 324.14 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-6-methoxy-4-nitrophenol is sourced from PubChem (CID 171191250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).