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

C17H26N2O4S — CID 53301394

IUPAC[(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)C[C@@H]1COc2cccc(N3CCC[C@@H]3CO)c2S(=O)(=O)N1
InChIInChI=1S/C17H26N2O4S/c1-12(2)9-13-11-23-16-7-3-6-15(17(16)24(21,22)18-13)19-8-4-5-14(19)10-20/h3,6-7,12-14,18,20H,4-5,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyRUKYXLWMWLXSFN-ZIAGYGMSSA-N
MW354.47 g/mol
LogP1.73
Rot. Bonds4

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

[(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol (PubChem CID 53301394) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
PubChem CID53301394
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name[(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)C[C@@H]1COc2cccc(N3CCC[C@@H]3CO)c2S(=O)(=O)N1
InChIInChI=1S/C17H26N2O4S/c1-12(2)9-13-11-23-16-7-3-6-15(17(16)24(21,22)18-13)19-8-4-5-14(19)10-20/h3,6-7,12-14,18,20H,4-5,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyRUKYXLWMWLXSFN-ZIAGYGMSSA-N
XLogP1.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol (CID 53301394) is [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol is CC(C)C[C@@H]1COc2cccc(N3CCC[C@@H]3CO)c2S(=O)(=O)N1.
What is the InChIKey of [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The InChIKey is RUKYXLWMWLXSFN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-12(2)9-13-11-23-16-7-3-6-15(17(16)24(21,22)18-13)19-8-4-5-14(19)10-20/h3,6-7,12-14,18,20H,4-5,8-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol has a molecular weight of 354.47 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 53301394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).