(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate

C15H12BFO7 — CID 140830438

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCc1oc(=O)oc1COC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H12BFO7/c1-6-11(23-15(19)22-6)5-21-14(18)12-10(17)3-2-7-8-4-9(8)16(20)24-13(7)12/h2-3,8-9,20H,4-5H2,1H3/t8-,9-/m1/s1
InChIKeyXTDFYDYHRPCDNU-RKDXNWHRSA-N
MW334.06 g/mol
LogP1.77
Rot. Bonds3

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (PubChem CID 140830438) has the molecular formula C15H12BFO7 and a molecular weight of 334.06 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
PubChem CID140830438
Molecular FormulaC15H12BFO7
Molecular Weight334.06 g/mol
Exact Mass334.07
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESCc1oc(=O)oc1COC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H12BFO7/c1-6-11(23-15(19)22-6)5-21-14(18)12-10(17)3-2-7-8-4-9(8)16(20)24-13(7)12/h2-3,8-9,20H,4-5H2,1H3/t8-,9-/m1/s1
InChIKeyXTDFYDYHRPCDNU-RKDXNWHRSA-N
XLogP1.77
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.06
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (CID 140830438) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is Cc1oc(=O)oc1COC(=O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The InChIKey is XTDFYDYHRPCDNU-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H12BFO7/c1-6-11(23-15(19)22-6)5-21-14(18)12-10(17)3-2-7-8-4-9(8)16(20)24-13(7)12/h2-3,8-9,20H,4-5H2,1H3/t8-,9-/m1/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate has a molecular weight of 334.06 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is sourced from PubChem (CID 140830438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).