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

C15H14ClN3O9S — CID 88521518

IUPACmethyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1C(=O)NS(=O)(=O)Cl
InChIInChI=1S/C15H14ClN3O9S/c1-27-13(22)11(20)10-9(12(21)19(10)14(23)18-29(16,25)26)17-15(24)28-7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,17,24)(H,18,23)/t9-,10-/m1/s1
InChIKeyVIRKONLKSGZZSL-NXEZZACHSA-N
MW447.81 g/mol
LogP-0.57
Rot. Bonds6

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

methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate (PubChem CID 88521518) has the molecular formula C15H14ClN3O9S and a molecular weight of 447.81 g/mol. Its IUPAC name is methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate
PubChem CID88521518
Molecular FormulaC15H14ClN3O9S
Molecular Weight447.81 g/mol
Exact Mass447.01
IUPAC Namemethyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1C(=O)NS(=O)(=O)Cl
InChIInChI=1S/C15H14ClN3O9S/c1-27-13(22)11(20)10-9(12(21)19(10)14(23)18-29(16,25)26)17-15(24)28-7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,17,24)(H,18,23)/t9-,10-/m1/s1
InChIKeyVIRKONLKSGZZSL-NXEZZACHSA-N
XLogP-0.57
TPSA165.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
CID 15671343
2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 15671353
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 70390291
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
methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate
CID 11102279
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate (CID 88521518) is methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate is COC(=O)C(=O)[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1C(=O)NS(=O)(=O)Cl.
What is the InChIKey of methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate?
The InChIKey is VIRKONLKSGZZSL-NXEZZACHSA-N. The full InChI is InChI=1S/C15H14ClN3O9S/c1-27-13(22)11(20)10-9(12(21)19(10)14(23)18-29(16,25)26)17-15(24)28-7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,17,24)(H,18,23)/t9-,10-/m1/s1.
What are the key properties of methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate?
methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate has a molecular weight of 447.81 g/mol, XLogP of -0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate is sourced from PubChem (CID 88521518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).