[(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol

C14H20N2O4S — CID 53300476

IUPAC[(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
SMILESC[C@@H]1COc2cccc(N3CCC[C@H]3CO)c2S(=O)(=O)N1
InChIInChI=1S/C14H20N2O4S/c1-10-9-20-13-6-2-5-12(14(13)21(18,19)15-10)16-7-3-4-11(16)8-17/h2,5-6,10-11,15,17H,3-4,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyICNFFXZSOQOAPP-MNOVXSKESA-N
MW312.39 g/mol
LogP0.71
Rot. Bonds2

About [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol (PubChem CID 53300476) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
PubChem CID53300476
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name[(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
SMILESC[C@@H]1COc2cccc(N3CCC[C@H]3CO)c2S(=O)(=O)N1
InChIInChI=1S/C14H20N2O4S/c1-10-9-20-13-6-2-5-12(14(13)21(18,19)15-10)16-7-3-4-11(16)8-17/h2,5-6,10-11,15,17H,3-4,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyICNFFXZSOQOAPP-MNOVXSKESA-N
XLogP0.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol (CID 53300476) is [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol is C[C@@H]1COc2cccc(N3CCC[C@H]3CO)c2S(=O)(=O)N1.
What is the InChIKey of [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ICNFFXZSOQOAPP-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-9-20-13-6-2-5-12(14(13)21(18,19)15-10)16-7-3-4-11(16)8-17/h2,5-6,10-11,15,17H,3-4,7-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol has a molecular weight of 312.39 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3R)-3-methyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 53300476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).