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

C16H17BFNO8 — CID 140830466

IUPAC[2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCN(C)C(=O)COC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C16H17BFNO8/c1-19(2)12(20)6-24-16(22)26-7-25-15(21)13-11(18)4-3-8-9-5-10(9)17(23)27-14(8)13/h3-4,9-10,23H,5-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyMHIFHPZXTSZZMP-NXEZZACHSA-N
MW381.12 g/mol
LogP0.91
Rot. Bonds5

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

[2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (PubChem CID 140830466) has the molecular formula C16H17BFNO8 and a molecular weight of 381.12 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (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]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
PubChem CID140830466
Molecular FormulaC16H17BFNO8
Molecular Weight381.12 g/mol
Exact Mass381.10
IUPAC Name[2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCN(C)C(=O)COC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C16H17BFNO8/c1-19(2)12(20)6-24-16(22)26-7-25-15(21)13-11(18)4-3-8-9-5-10(9)17(23)27-14(8)13/h3-4,9-10,23H,5-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyMHIFHPZXTSZZMP-NXEZZACHSA-N
XLogP0.91
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (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]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (CID 140830466) is [2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (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]carbonyloxymethyl (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]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is CN(C)C(=O)COC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21.
What is the InChIKey of [2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The InChIKey is MHIFHPZXTSZZMP-NXEZZACHSA-N. The full InChI is InChI=1S/C16H17BFNO8/c1-19(2)12(20)6-24-16(22)26-7-25-15(21)13-11(18)4-3-8-9-5-10(9)17(23)27-14(8)13/h3-4,9-10,23H,5-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
[2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate has a molecular weight of 381.12 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethoxy]carbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is sourced from PubChem (CID 140830466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).