2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid

C13H16BFN2O5 — CID 174075158

IUPAC2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid
SMILESCNCCN(CC(=O)O)C(=O)c1cc2c(cc1F)COB2O
InChIInChI=1S/C13H16BFN2O5/c1-16-2-3-17(6-12(18)19)13(20)9-5-10-8(4-11(9)15)7-22-14(10)21/h4-5,16,21H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyCOIDMPSUCDYUQB-UHFFFAOYSA-N
MW310.09 g/mol
LogP-1.21
Rot. Bonds6

About 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid

2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid (PubChem CID 174075158) has the molecular formula C13H16BFN2O5 and a molecular weight of 310.09 g/mol. Its IUPAC name is 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid
PubChem CID174075158
Molecular FormulaC13H16BFN2O5
Molecular Weight310.09 g/mol
Exact Mass310.11
IUPAC Name2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid
SMILESCNCCN(CC(=O)O)C(=O)c1cc2c(cc1F)COB2O
InChIInChI=1S/C13H16BFN2O5/c1-16-2-3-17(6-12(18)19)13(20)9-5-10-8(4-11(9)15)7-22-14(10)21/h4-5,16,21H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyCOIDMPSUCDYUQB-UHFFFAOYSA-N
XLogP-1.21
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid
CID 163369804
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 148936944
phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761746
N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 140761946
5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide
CID 140761934
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 125499799
cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761898
3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761844
2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 82782990
2-[(2-fluoro-4-hydroxybenzoyl)-propylamino]acetic acid
CID 107674770
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid (CID 174075158) is 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid is CNCCN(CC(=O)O)C(=O)c1cc2c(cc1F)COB2O.
What is the InChIKey of 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid?
The InChIKey is COIDMPSUCDYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2O5/c1-16-2-3-17(6-12(18)19)13(20)9-5-10-8(4-11(9)15)7-22-14(10)21/h4-5,16,21H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid?
2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid has a molecular weight of 310.09 g/mol, XLogP of -1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 174075158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).