2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C18H21BF2O7 — CID 147685818

IUPAC2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(=O)C[C@H]1Cc2c(F)c(F)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C18H21BF2O7/c1-9(22)5-10-6-11-14(21)13(20)7-12(15(11)28-19(10)25)16(23)26-8-27-17(24)18(2,3)4/h7,10,25H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyGPZLRPVZFDYBQD-JTQLQIEISA-N
MW398.17 g/mol
LogP2.43
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 147685818) has the molecular formula C18H21BF2O7 and a molecular weight of 398.17 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID147685818
Molecular FormulaC18H21BF2O7
Molecular Weight398.17 g/mol
Exact Mass398.13
IUPAC Name2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(=O)C[C@H]1Cc2c(F)c(F)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C18H21BF2O7/c1-9(22)5-10-6-11-14(21)13(20)7-12(15(11)28-19(10)25)16(23)26-8-27-17(24)18(2,3)4/h7,10,25H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyGPZLRPVZFDYBQD-JTQLQIEISA-N
XLogP2.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 52.43
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 147685818) is 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(=O)C[C@H]1Cc2c(F)c(F)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is GPZLRPVZFDYBQD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21BF2O7/c1-9(22)5-10-6-11-14(21)13(20)7-12(15(11)28-19(10)25)16(23)26-8-27-17(24)18(2,3)4/h7,10,25H,5-6,8H2,1-4H3/t10-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 398.17 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 147685818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).