2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H25BF2N2O6 — CID 145329139

IUPAC2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(F)(F)C(=O)N[C@H]1Cc2cccc(C(=O)OCCN3CCOCC3)c2OB1O
InChIInChI=1S/C19H25BF2N2O6/c1-2-19(21,22)18(26)23-15-12-13-4-3-5-14(16(13)30-20(15)27)17(25)29-11-8-24-6-9-28-10-7-24/h3-5,15,27H,2,6-12H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyAEPQHMLNCHTFDZ-HNNXBMFYSA-N
MW426.23 g/mol
LogP0.66
Rot. Bonds7

About 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329139) has the molecular formula C19H25BF2N2O6 and a molecular weight of 426.23 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID145329139
Molecular FormulaC19H25BF2N2O6
Molecular Weight426.23 g/mol
Exact Mass426.18
IUPAC Name2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(F)(F)C(=O)N[C@H]1Cc2cccc(C(=O)OCCN3CCOCC3)c2OB1O
InChIInChI=1S/C19H25BF2N2O6/c1-2-19(21,22)18(26)23-15-12-13-4-3-5-14(16(13)30-20(15)27)17(25)29-11-8-24-6-9-28-10-7-24/h3-5,15,27H,2,6-12H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyAEPQHMLNCHTFDZ-HNNXBMFYSA-N
XLogP0.66
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethoxycarbonyloxymethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329361
2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329100
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 161436553
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329346
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
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
[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-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329139) is 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(F)(F)C(=O)N[C@H]1Cc2cccc(C(=O)OCCN3CCOCC3)c2OB1O.
What is the InChIKey of 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is AEPQHMLNCHTFDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25BF2N2O6/c1-2-19(21,22)18(26)23-15-12-13-4-3-5-14(16(13)30-20(15)27)17(25)29-11-8-24-6-9-28-10-7-24/h3-5,15,27H,2,6-12H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 426.23 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).