[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate

C15H16ClN3O9S — CID 15671343

IUPAC[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1C(=O)NS(=O)(=O)Cl
InChIInChI=1S/C15H16ClN3O9S/c1-26-15(23)28-8-10-11(12(20)19(10)13(21)18-29(16,24)25)17-14(22)27-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,17,22)(H,18,21)/t10-,11+/m1/s1
InChIKeyPWYZRLCTHBAVSP-MNOVXSKESA-N
MW449.83 g/mol
LogP0.47
Rot. Bonds6

About [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate

[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate (PubChem CID 15671343) has the molecular formula C15H16ClN3O9S and a molecular weight of 449.83 g/mol. Its IUPAC name is [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
PubChem CID15671343
Molecular FormulaC15H16ClN3O9S
Molecular Weight449.83 g/mol
Exact Mass449.03
IUPAC Name[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1C(=O)NS(=O)(=O)Cl
InChIInChI=1S/C15H16ClN3O9S/c1-26-15(23)28-8-10-11(12(20)19(10)13(21)18-29(16,24)25)17-14(22)27-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,17,22)(H,18,21)/t10-,11+/m1/s1
InChIKeyPWYZRLCTHBAVSP-MNOVXSKESA-N
XLogP0.47
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.83
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate with MolForge

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Related Compounds

2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 15671353
methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate
CID 88521518
2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470792
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
CID 70419213
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid
CID 67902974
methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate
CID 11102279
methyl 2-methyl-2-[(2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]oxypropanoate
CID 86744081
(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 57166899
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 70390291
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate?
The IUPAC name of [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate (CID 15671343) is [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate.
What is the SMILES notation for [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate?
The canonical SMILES for [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate is COC(=O)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1C(=O)NS(=O)(=O)Cl.
What is the InChIKey of [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate?
The InChIKey is PWYZRLCTHBAVSP-MNOVXSKESA-N. The full InChI is InChI=1S/C15H16ClN3O9S/c1-26-15(23)28-8-10-11(12(20)19(10)13(21)18-29(16,24)25)17-14(22)27-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,17,22)(H,18,21)/t10-,11+/m1/s1.
What are the key properties of [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate?
[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate has a molecular weight of 449.83 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate is sourced from PubChem (CID 15671343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).