[1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate

C21H27ClN4O11S — CID 15671349

About [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate

[1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate (PubChem CID 15671349) has the molecular formula C21H27ClN4O11S and a molecular weight of 578.98 g/mol. Its IUPAC name is [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate.

Molecular Properties

• Compound Name: [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate
• PubChem CID: 15671349
• Molecular Formula: C21H27ClN4O11S
• Molecular Weight: 578.98 g/mol
• Exact Mass: 578.11
• IUPAC Name: [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate
• SMILES: CC(C)(C)OC(=O)NCCOC(=O)OCC1C(NC(=O)OCc2ccccc2)C(=O)N1C(=O)NS(=O)(=O)Cl
• InChI: InChI=1S/C21H27ClN4O11S/c1-21(2,3)37-18(29)23-9-10-34-20(31)36-12-14-15(16(27)26(14)17(28)25-38(22,32)33)24-19(30)35-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)
• InChIKey: FRAVPXDUPHBATO-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 195.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate?

The IUPAC name of [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate (CID 15671349) is [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate.

What is the SMILES notation for [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate?

The canonical SMILES for [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate is CC(C)(C)OC(=O)NCCOC(=O)OCC1C(NC(=O)OCc2ccccc2)C(=O)N1C(=O)NS(=O)(=O)Cl.

What is the InChIKey of [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate?

The InChIKey is FRAVPXDUPHBATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O11S/c1-21(2,3)37-18(29)23-9-10-34-20(31)36-12-14-15(16(27)26(14)17(28)25-38(22,32)33)24-19(30)35-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,23,29)(H,24,30)(H,25,28).

What are the key properties of [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate?

[1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate has a molecular weight of 578.98 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate is sourced from PubChem (CID 15671349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).