[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C22H30BF2NO7 — CID 145329080

IUPAC[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(C)C(=O)OC(OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2)C(C)C
InChIInChI=1S/C22H30BF2NO7/c1-12(2)19(28)31-21(13(3)4)32-20(29)15-8-6-7-14-11-16(23(30)33-18(14)15)26-17(27)9-10-22(5,24)25/h6-8,12-13,16,21,30H,9-11H2,1-5H3,(H,26,27)/t16-,21?/m0/s1
InChIKeyDEIZZWNWSLKYGU-BJQOMGFOSA-N
MW469.29 g/mol
LogP2.90
Rot. Bonds9

About [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329080) has the molecular formula C22H30BF2NO7 and a molecular weight of 469.29 g/mol. Its IUPAC name is [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID145329080
Molecular FormulaC22H30BF2NO7
Molecular Weight469.29 g/mol
Exact Mass469.21
IUPAC Name[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(C)C(=O)OC(OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2)C(C)C
InChIInChI=1S/C22H30BF2NO7/c1-12(2)19(28)31-21(13(3)4)32-20(29)15-8-6-7-14-11-16(23(30)33-18(14)15)26-17(27)9-10-22(5,24)25/h6-8,12-13,16,21,30H,9-11H2,1-5H3,(H,26,27)/t16-,21?/m0/s1
InChIKeyDEIZZWNWSLKYGU-BJQOMGFOSA-N
XLogP2.90
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329324
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
1-propan-2-yloxycarbonyloxyethyl 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925467
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
1-cyclohexyloxycarbonyloxyethyl 3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925507
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329126
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
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329080) is [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(C)C(=O)OC(OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2)C(C)C.
What is the InChIKey of [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is DEIZZWNWSLKYGU-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H30BF2NO7/c1-12(2)19(28)31-21(13(3)4)32-20(29)15-8-6-7-14-11-16(23(30)33-18(14)15)26-17(27)9-10-22(5,24)25/h6-8,12-13,16,21,30H,9-11H2,1-5H3,(H,26,27)/t16-,21?/m0/s1.
What are the key properties of [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 469.29 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).