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

C15H16BFO6 — CID 140830501

IUPACbutanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCCCC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H16BFO6/c1-2-3-12(18)21-7-22-15(19)13-11(17)5-4-8-9-6-10(9)16(20)23-14(8)13/h4-5,9-10,20H,2-3,6-7H2,1H3/t9-,10-/m1/s1
InChIKeyJWBQTPLOXGAFTF-NXEZZACHSA-N
MW322.10 g/mol
LogP2.01
Rot. Bonds5

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

butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (PubChem CID 140830501) has the molecular formula C15H16BFO6 and a molecular weight of 322.10 g/mol. Its IUPAC name is butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.

Molecular Properties

Compound Namebutanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
PubChem CID140830501
Molecular FormulaC15H16BFO6
Molecular Weight322.10 g/mol
Exact Mass322.10
IUPAC Namebutanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCCCC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H16BFO6/c1-2-3-12(18)21-7-22-15(19)13-11(17)5-4-8-9-6-10(9)16(20)23-14(8)13/h4-5,9-10,20H,2-3,6-7H2,1H3/t9-,10-/m1/s1
InChIKeyJWBQTPLOXGAFTF-NXEZZACHSA-N
XLogP2.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The IUPAC name of butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (CID 140830501) is butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.
What is the SMILES notation for butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The canonical SMILES for butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is CCCC(=O)OCOC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21.
What is the InChIKey of butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The InChIKey is JWBQTPLOXGAFTF-NXEZZACHSA-N. The full InChI is InChI=1S/C15H16BFO6/c1-2-3-12(18)21-7-22-15(19)13-11(17)5-4-8-9-6-10(9)16(20)23-14(8)13/h4-5,9-10,20H,2-3,6-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
butanoyloxymethyl (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 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is sourced from PubChem (CID 140830501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).