benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate

C13H14N2O6S — CID 89372597

IUPACbenzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate
SMILESNOS(=O)(=O)C(O)c1cccn1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O6S/c14-21-22(18,19)12(16)11-7-4-8-15(11)13(17)20-9-10-5-2-1-3-6-10/h1-8,12,16H,9,14H2
InChIKeyOSBKIDSSCOBPPK-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.88
Rot. Bonds5

About benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate

benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate (PubChem CID 89372597) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate
PubChem CID89372597
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Namebenzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate
SMILESNOS(=O)(=O)C(O)c1cccn1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O6S/c14-21-22(18,19)12(16)11-7-4-8-15(11)13(17)20-9-10-5-2-1-3-6-10/h1-8,12,16H,9,14H2
InChIKeyOSBKIDSSCOBPPK-UHFFFAOYSA-N
XLogP0.88
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(bromomethyl)pyrrole-1-carboxylate
CID 19421238
benzyl 4-(difluoromethyl)indole-1-carboxylate
CID 175995235
benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 71061742
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
benzyl 2-[1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate
CID 11545605
benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate
CID 102178703
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 3-hydroxybutanoate
CID 562226
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid
CID 22016839

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate?
The IUPAC name of benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate (CID 89372597) is benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate?
The canonical SMILES for benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate is NOS(=O)(=O)C(O)c1cccn1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate?
The InChIKey is OSBKIDSSCOBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c14-21-22(18,19)12(16)11-7-4-8-15(11)13(17)20-9-10-5-2-1-3-6-10/h1-8,12,16H,9,14H2.
What are the key properties of benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate?
benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate is sourced from PubChem (CID 89372597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).