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

C18H24FNO5S — CID 51359625

IUPAC[(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CN(C2CCCC2)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C18H24FNO5S/c1-2-6-17(21)24-12-14-11-20(13-7-3-4-8-13)26(22,23)18-15(19)9-5-10-16(18)25-14/h5,9-10,13-14H,2-4,6-8,11-12H2,1H3/t14-/m1/s1
InChIKeyUAQVYQATDMSWEY-CQSZACIVSA-N
MW385.46 g/mol
LogP2.86
Rot. Bonds5

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

[(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate (PubChem CID 51359625) has the molecular formula C18H24FNO5S and a molecular weight of 385.46 g/mol. Its IUPAC name is [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate.

Molecular Properties

Compound Name[(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate
PubChem CID51359625
Molecular FormulaC18H24FNO5S
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC Name[(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CN(C2CCCC2)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C18H24FNO5S/c1-2-6-17(21)24-12-14-11-20(13-7-3-4-8-13)26(22,23)18-15(19)9-5-10-16(18)25-14/h5,9-10,13-14H,2-4,6-8,11-12H2,1H3/t14-/m1/s1
InChIKeyUAQVYQATDMSWEY-CQSZACIVSA-N
XLogP2.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate?
The IUPAC name of [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate (CID 51359625) is [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate.
What is the SMILES notation for [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate?
The canonical SMILES for [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate is CCCC(=O)OC[C@H]1CN(C2CCCC2)S(=O)(=O)c2c(F)cccc2O1.
What is the InChIKey of [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate?
The InChIKey is UAQVYQATDMSWEY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24FNO5S/c1-2-6-17(21)24-12-14-11-20(13-7-3-4-8-13)26(22,23)18-15(19)9-5-10-16(18)25-14/h5,9-10,13-14H,2-4,6-8,11-12H2,1H3/t14-/m1/s1.
What are the key properties of [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate?
[(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate has a molecular weight of 385.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-cyclopentyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl butanoate is sourced from PubChem (CID 51359625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).