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

C13H16N2O6S — CID 14230537

IUPAC[(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1NC(=O)[C@@H]1NC(=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)/t10-,11+/m0/s1
InChIKeyBSVQFTVZQOJHBD-WDEREUQCSA-N
MW328.35 g/mol
LogP-0.24
Rot. Bonds6

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

[(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate (PubChem CID 14230537) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate
PubChem CID14230537
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name[(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1NC(=O)[C@@H]1NC(=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)/t10-,11+/m0/s1
InChIKeyBSVQFTVZQOJHBD-WDEREUQCSA-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 [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate (CID 14230537) is [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1NC(=O)[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate?
The InChIKey is BSVQFTVZQOJHBD-WDEREUQCSA-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)/t10-,11+/m0/s1.
What are the key properties of [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate?
[(2R,3R)-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 [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 14230537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).