[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate

C13H16N2O6S — CID 14230536

IUPAC[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1NC(=O)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O6S/c1-22(18,19)21-8-10-11(12(16)14-10)15-13(17)20-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyBSVQFTVZQOJHBD-UHFFFAOYSA-N
MW328.35 g/mol
LogP-0.24
Rot. Bonds6

About [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate

[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate (PubChem CID 14230536) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate
PubChem CID14230536
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1NC(=O)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O6S/c1-22(18,19)21-8-10-11(12(16)14-10)15-13(17)20-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyBSVQFTVZQOJHBD-UHFFFAOYSA-N
XLogP-0.24
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate?
The IUPAC name of [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate (CID 14230536) is [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1NC(=O)C1NC(=O)OCc1ccccc1.
What is the InChIKey of [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate?
The InChIKey is BSVQFTVZQOJHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-22(18,19)21-8-10-11(12(16)14-10)15-13(17)20-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,16)(H,15,17).
What are the key properties of [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate?
[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate has a molecular weight of 328.35 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 14230536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).