(2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H21BF3NO8 — CID 145329270

IUPAC(2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC1(C)OC(=O)C(C)(OC(=O)c2cccc3c2OB(O)[C@@H](NC(=O)CCC(F)(F)F)C3)O1
InChIInChI=1S/C19H21BF3NO8/c1-17(2)30-16(27)18(3,32-17)29-15(26)11-6-4-5-10-9-12(20(28)31-14(10)11)24-13(25)7-8-19(21,22)23/h4-6,12,28H,7-9H2,1-3H3,(H,24,25)/t12-,18?/m0/s1
InChIKeyPWVLXKGKQMJHOT-RSXQAXDFSA-N
MW459.18 g/mol
LogP1.65
Rot. Bonds5

About (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

(2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329270) has the molecular formula C19H21BF3NO8 and a molecular weight of 459.18 g/mol. Its IUPAC name is (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name(2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID145329270
Molecular FormulaC19H21BF3NO8
Molecular Weight459.18 g/mol
Exact Mass459.13
IUPAC Name(2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC1(C)OC(=O)C(C)(OC(=O)c2cccc3c2OB(O)[C@@H](NC(=O)CCC(F)(F)F)C3)O1
InChIInChI=1S/C19H21BF3NO8/c1-17(2)30-16(27)18(3,32-17)29-15(26)11-6-4-5-10-9-12(20(28)31-14(10)11)24-13(25)7-8-19(21,22)23/h4-6,12,28H,7-9H2,1-3H3,(H,24,25)/t12-,18?/m0/s1
InChIKeyPWVLXKGKQMJHOT-RSXQAXDFSA-N
XLogP1.65
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.18
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-propan-2-yloxycarbonyloxyethyl 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925467
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583
benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925453
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329324
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329158

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329270) is (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC1(C)OC(=O)C(C)(OC(=O)c2cccc3c2OB(O)[C@@H](NC(=O)CCC(F)(F)F)C3)O1.
What is the InChIKey of (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is PWVLXKGKQMJHOT-RSXQAXDFSA-N. The full InChI is InChI=1S/C19H21BF3NO8/c1-17(2)30-16(27)18(3,32-17)29-15(26)11-6-4-5-10-9-12(20(28)31-14(10)11)24-13(25)7-8-19(21,22)23/h4-6,12,28H,7-9H2,1-3H3,(H,24,25)/t12-,18?/m0/s1.
What are the key properties of (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
(2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 459.18 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-5-oxo-1,3-dioxolan-4-yl) (3R)-2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).