(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate

C18H17BFNO5 — CID 145400243

IUPAC(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
SMILESCc1c(C(=O)NCC(=O)OCc2ccc(F)cc2)ccc2c1B(O)OC2
InChIInChI=1S/C18H17BFNO5/c1-11-15(7-4-13-10-26-19(24)17(11)13)18(23)21-8-16(22)25-9-12-2-5-14(20)6-3-12/h2-7,24H,8-10H2,1H3,(H,21,23)
InChIKeyPRXFESDFDQSOFL-UHFFFAOYSA-N
MW357.15 g/mol
LogP0.83
Rot. Bonds5

About (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate

(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate (PubChem CID 145400243) has the molecular formula C18H17BFNO5 and a molecular weight of 357.15 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
PubChem CID145400243
Molecular FormulaC18H17BFNO5
Molecular Weight357.15 g/mol
Exact Mass357.12
IUPAC Name(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
SMILESCc1c(C(=O)NCC(=O)OCc2ccc(F)cc2)ccc2c1B(O)OC2
InChIInChI=1S/C18H17BFNO5/c1-11-15(7-4-13-10-26-19(24)17(11)13)18(23)21-8-16(22)25-9-12-2-5-14(20)6-3-12/h2-7,24H,8-10H2,1H3,(H,21,23)
InChIKeyPRXFESDFDQSOFL-UHFFFAOYSA-N
XLogP0.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
CID 145400184
(4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate
CID 153313240
(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400131
[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400418
(4-methylphenyl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 2601985
[4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400381
benzyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 27711239
2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400353
(4-fluorophenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7899297
[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400138
(1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400105
(6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400382

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate?
The IUPAC name of (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate (CID 145400243) is (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate?
The canonical SMILES for (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate is Cc1c(C(=O)NCC(=O)OCc2ccc(F)cc2)ccc2c1B(O)OC2.
What is the InChIKey of (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate?
The InChIKey is PRXFESDFDQSOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BFNO5/c1-11-15(7-4-13-10-26-19(24)17(11)13)18(23)21-8-16(22)25-9-12-2-5-14(20)6-3-12/h2-7,24H,8-10H2,1H3,(H,21,23).
What are the key properties of (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate?
(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate has a molecular weight of 357.15 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate is sourced from PubChem (CID 145400243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).