(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C21H21BF3NO6 — CID 145400131

IUPAC(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCc1c(C(=O)N[C@H](C(=O)OCc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc2c1B(O)OC2
InChIInChI=1S/C21H21BF3NO6/c1-10-13(5-4-12-9-32-22(30)16(10)12)19(27)26-18(21(2,3)29)20(28)31-8-11-6-14(23)17(25)15(24)7-11/h4-7,18,29-30H,8-9H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyQLGRRNSUELEAFB-GOSISDBHSA-N
MW451.21 g/mol
LogP1.24
Rot. Bonds6

About (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400131) has the molecular formula C21H21BF3NO6 and a molecular weight of 451.21 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
PubChem CID145400131
Molecular FormulaC21H21BF3NO6
Molecular Weight451.21 g/mol
Exact Mass451.14
IUPAC Name(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCc1c(C(=O)N[C@H](C(=O)OCc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc2c1B(O)OC2
InChIInChI=1S/C21H21BF3NO6/c1-10-13(5-4-12-9-32-22(30)16(10)12)19(27)26-18(21(2,3)29)20(28)31-8-11-6-14(23)17(25)15(24)7-11/h4-7,18,29-30H,8-9H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyQLGRRNSUELEAFB-GOSISDBHSA-N
XLogP1.24
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400131) is (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc2c1B(O)OC2.
What is the InChIKey of (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The InChIKey is QLGRRNSUELEAFB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21BF3NO6/c1-10-13(5-4-12-9-32-22(30)16(10)12)19(27)26-18(21(2,3)29)20(28)31-8-11-6-14(23)17(25)15(24)7-11/h4-7,18,29-30H,8-9H2,1-3H3,(H,26,27)/t18-/m1/s1.
What are the key properties of (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 451.21 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).