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

C17H19BFNO9 — CID 153097752

IUPAC[2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCN(C)C(=O)COCOC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C17H19BFNO9/c1-20(2)13(21)6-25-7-27-17(23)28-8-26-16(22)14-12(19)4-3-9-10-5-11(10)18(24)29-15(9)14/h3-4,10-11,24H,5-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyVQLPPEABSMEZAN-GHMZBOCLSA-N
MW411.15 g/mol
LogP0.89
Rot. Bonds7

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

[2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (PubChem CID 153097752) has the molecular formula C17H19BFNO9 and a molecular weight of 411.15 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
PubChem CID153097752
Molecular FormulaC17H19BFNO9
Molecular Weight411.15 g/mol
Exact Mass411.11
IUPAC Name[2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCN(C)C(=O)COCOC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C17H19BFNO9/c1-20(2)13(21)6-25-7-27-17(23)28-8-26-16(22)14-12(19)4-3-9-10-5-11(10)18(24)29-15(9)14/h3-4,10-11,24H,5-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyVQLPPEABSMEZAN-GHMZBOCLSA-N
XLogP0.89
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.15
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (CID 153097752) is [2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is CN(C)C(=O)COCOC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21.
What is the InChIKey of [2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The InChIKey is VQLPPEABSMEZAN-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H19BFNO9/c1-20(2)13(21)6-25-7-27-17(23)28-8-26-16(22)14-12(19)4-3-9-10-5-11(10)18(24)29-15(9)14/h3-4,10-11,24H,5-8H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
[2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate has a molecular weight of 411.15 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is sourced from PubChem (CID 153097752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).