[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

C20H24N2O4S — CID 53300477

IUPAC[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol
SMILESO=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(N3CCC[C@H]3CO)ccc21
InChIInChI=1S/C20H24N2O4S/c23-13-18-7-4-10-22(18)17-8-9-20-19(12-17)26-14-16(21-27(20,24)25)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,21,23H,4,7,10-11,13-14H2/t16-,18-/m0/s1
InChIKeyQSRLVSWEDJKNSX-WMZOPIPTSA-N
MW388.49 g/mol
LogP1.93
Rot. Bonds4

About [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol (PubChem CID 53300477) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol
PubChem CID53300477
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol
SMILESO=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(N3CCC[C@H]3CO)ccc21
InChIInChI=1S/C20H24N2O4S/c23-13-18-7-4-10-22(18)17-8-9-20-19(12-17)26-14-16(21-27(20,24)25)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,21,23H,4,7,10-11,13-14H2/t16-,18-/m0/s1
InChIKeyQSRLVSWEDJKNSX-WMZOPIPTSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol (CID 53300477) is [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol is O=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(N3CCC[C@H]3CO)ccc21.
What is the InChIKey of [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol?
The InChIKey is QSRLVSWEDJKNSX-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24N2O4S/c23-13-18-7-4-10-22(18)17-8-9-20-19(12-17)26-14-16(21-27(20,24)25)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,21,23H,4,7,10-11,13-14H2/t16-,18-/m0/s1.
What are the key properties of [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol has a molecular weight of 388.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 53300477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).