2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate

C15H16BFO6 — CID 156858930

IUPAC2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCC(C)C(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H16BFO6/c1-7(2)14(18)21-6-22-15(19)12-11(17)4-3-8-9-5-10(9)16(20)23-13(8)12/h3-4,7,9-10,20H,5-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyFCXHIXHOQJYLTG-NXEZZACHSA-N
MW322.10 g/mol
LogP1.87
Rot. Bonds4

About 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate

2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (PubChem CID 156858930) has the molecular formula C15H16BFO6 and a molecular weight of 322.10 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
PubChem CID156858930
Molecular FormulaC15H16BFO6
Molecular Weight322.10 g/mol
Exact Mass322.10
IUPAC Name2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCC(C)C(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H16BFO6/c1-7(2)14(18)21-6-22-15(19)12-11(17)4-3-8-9-5-10(9)16(20)23-13(8)12/h3-4,7,9-10,20H,5-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyFCXHIXHOQJYLTG-NXEZZACHSA-N
XLogP1.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

CID 140830474
CID 140830474
CID 140830396
CID 140830396
CID 140830488
CID 140830488
CID 140830401
CID 140830401
CID 140830409
CID 140830409
CID 140830413
CID 140830413
CID 140830431
CID 140830431
CID 140830438
CID 140830438
CID 140830446
CID 140830446
CID 140830462
CID 140830462
CID 140830466
CID 140830466
CID 140830476
CID 140830476

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The IUPAC name of 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (CID 156858930) is 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.
What is the SMILES notation for 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The canonical SMILES for 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is CC(C)C(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21.
What is the InChIKey of 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The InChIKey is FCXHIXHOQJYLTG-NXEZZACHSA-N. The full InChI is InChI=1S/C15H16BFO6/c1-7(2)14(18)21-6-22-15(19)12-11(17)4-3-8-9-5-10(9)16(20)23-13(8)12/h3-4,7,9-10,20H,5-6H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate has a molecular weight of 322.10 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is sourced from PubChem (CID 156858930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).