[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate

C17H24FNO5S — CID 45479929

IUPAC[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate
SMILESCCCCN1C[C@H](COC(=O)CCC)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C17H24FNO5S/c1-3-5-10-19-11-13(12-23-16(20)7-4-2)24-15-9-6-8-14(18)17(15)25(19,21)22/h6,8-9,13H,3-5,7,10-12H2,1-2H3/t13-/m1/s1
InChIKeyLNAAWIOYGCOJGM-CYBMUJFWSA-N
MW373.45 g/mol
LogP2.72
Rot. Bonds7

About [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate

[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate (PubChem CID 45479929) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate.

Molecular Properties

Compound Name[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate
PubChem CID45479929
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Name[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate
SMILESCCCCN1C[C@H](COC(=O)CCC)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C17H24FNO5S/c1-3-5-10-19-11-13(12-23-16(20)7-4-2)24-15-9-6-8-14(18)17(15)25(19,21)22/h6,8-9,13H,3-5,7,10-12H2,1-2H3/t13-/m1/s1
InChIKeyLNAAWIOYGCOJGM-CYBMUJFWSA-N
XLogP2.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate?
The IUPAC name of [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate (CID 45479929) is [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate.
What is the SMILES notation for [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate?
The canonical SMILES for [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate is CCCCN1C[C@H](COC(=O)CCC)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate?
The InChIKey is LNAAWIOYGCOJGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-3-5-10-19-11-13(12-23-16(20)7-4-2)24-15-9-6-8-14(18)17(15)25(19,21)22/h6,8-9,13H,3-5,7,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate?
[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate has a molecular weight of 373.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate is sourced from PubChem (CID 45479929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).