benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate

C20H19N3O7S — CID 134450695

IUPACbenzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
SMILESC[C@@H]1[C@H](Cc2n[nH]c(=O)o2)Oc2ccccc2N1S(=O)(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19N3O7S/c1-13-17(11-18-21-22-19(24)30-18)29-16-10-6-5-9-15(16)23(13)31(26,27)20(25)28-12-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3,(H,22,24)/t13-,17+/m1/s1
InChIKeyDQNIGZVREOBIIW-DYVFJYSZSA-N
MW445.45 g/mol
LogP2.23
Rot. Bonds5

About benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate

benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate (PubChem CID 134450695) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
PubChem CID134450695
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Namebenzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
SMILESC[C@@H]1[C@H](Cc2n[nH]c(=O)o2)Oc2ccccc2N1S(=O)(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19N3O7S/c1-13-17(11-18-21-22-19(24)30-18)29-16-10-6-5-9-15(16)23(13)31(26,27)20(25)28-12-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3,(H,22,24)/t13-,17+/m1/s1
InChIKeyDQNIGZVREOBIIW-DYVFJYSZSA-N
XLogP2.23
TPSA131.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The IUPAC name of benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate (CID 134450695) is benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate.
What is the SMILES notation for benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The canonical SMILES for benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate is C[C@@H]1[C@H](Cc2n[nH]c(=O)o2)Oc2ccccc2N1S(=O)(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The InChIKey is DQNIGZVREOBIIW-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-13-17(11-18-21-22-19(24)30-18)29-16-10-6-5-9-15(16)23(13)31(26,27)20(25)28-12-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3,(H,22,24)/t13-,17+/m1/s1.
What are the key properties of benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate has a molecular weight of 445.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate is sourced from PubChem (CID 134450695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).