sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

C11H13N2NaO6S — CID 173435022

IUPACsodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESO=C(NC1CN(S(=O)(=O)O)C1=O)OCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C11H12N2O6S.Na.H/c14-10-9(6-13(10)20(16,17)18)12-11(15)19-7-8-4-2-1-3-5-8;;/h1-5,9H,6-7H2,(H,12,15)(H,16,17,18);;/q;+1;-1
InChIKeyCXBPHQWCEGGLQK-UHFFFAOYSA-N
MW324.29 g/mol
LogP-2.96
Rot. Bonds4

About sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (PubChem CID 173435022) has the molecular formula C11H13N2NaO6S and a molecular weight of 324.29 g/mol. Its IUPAC name is sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
PubChem CID173435022
Molecular FormulaC11H13N2NaO6S
Molecular Weight324.29 g/mol
Exact Mass324.04
IUPAC Namesodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESO=C(NC1CN(S(=O)(=O)O)C1=O)OCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C11H12N2O6S.Na.H/c14-10-9(6-13(10)20(16,17)18)12-11(15)19-7-8-4-2-1-3-5-8;;/h1-5,9H,6-7H2,(H,12,15)(H,16,17,18);;/q;+1;-1
InChIKeyCXBPHQWCEGGLQK-UHFFFAOYSA-N
XLogP-2.96
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-2.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
methoxy-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]phosphinate
CID 86739707
sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
CID 173396661
methoxy-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]phosphinic acid
CID 13366890
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
CID 88676033
1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid
CID 70453484
pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate
CID 70390654
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The IUPAC name of sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (CID 173435022) is sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The canonical SMILES for sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is O=C(NC1CN(S(=O)(=O)O)C1=O)OCc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The InChIKey is CXBPHQWCEGGLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S.Na.H/c14-10-9(6-13(10)20(16,17)18)12-11(15)19-7-8-4-2-1-3-5-8;;/h1-5,9H,6-7H2,(H,12,15)(H,16,17,18);;/q;+1;-1.
What are the key properties of sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid has a molecular weight of 324.29 g/mol, XLogP of -2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 173435022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).