formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone

C18H21BFNO7 — CID 145433020

IUPACformyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCCC1.O=COCOC(=O)c1c(F)ccc2c1OB(O)C1CC21
InChIInChI=1S/C12H10BFO6.C6H11NO/c14-9-2-1-6-7-3-8(7)13(17)20-11(6)10(9)12(16)19-5-18-4-15;1-6(8)7-4-2-3-5-7/h1-2,4,7-8,17H,3,5H2;2-5H2,1H3
InChIKeyUUBFVCMWAHLIRL-UHFFFAOYSA-N
MW393.18 g/mol
LogP1.47
Rot. Bonds4

About formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone

formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone (PubChem CID 145433020) has the molecular formula C18H21BFNO7 and a molecular weight of 393.18 g/mol. Its IUPAC name is formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Nameformyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone
PubChem CID145433020
Molecular FormulaC18H21BFNO7
Molecular Weight393.18 g/mol
Exact Mass393.14
IUPAC Nameformyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCCC1.O=COCOC(=O)c1c(F)ccc2c1OB(O)C1CC21
InChIInChI=1S/C12H10BFO6.C6H11NO/c14-9-2-1-6-7-3-8(7)13(17)20-11(6)10(9)12(16)19-5-18-4-15;1-6(8)7-4-2-3-5-7/h1-2,4,7-8,17H,3,5H2;2-5H2,1H3
InChIKeyUUBFVCMWAHLIRL-UHFFFAOYSA-N
XLogP1.47
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone?
The IUPAC name of formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone (CID 145433020) is formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone.
What is the SMILES notation for formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone?
The canonical SMILES for formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone is CC(=O)N1CCCC1.O=COCOC(=O)c1c(F)ccc2c1OB(O)C1CC21.
What is the InChIKey of formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone?
The InChIKey is UUBFVCMWAHLIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BFO6.C6H11NO/c14-9-2-1-6-7-3-8(7)13(17)20-11(6)10(9)12(16)19-5-18-4-15;1-6(8)7-4-2-3-5-7/h1-2,4,7-8,17H,3,5H2;2-5H2,1H3.
What are the key properties of formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone?
formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone has a molecular weight of 393.18 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 145433020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).