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

C15H16ClN3O9S — CID 15671345

IUPAC[1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1C(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)
InChIKeyPWYZRLCTHBAVSP-UHFFFAOYSA-N
MW449.83 g/mol
LogP0.47
Rot. Bonds6

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

[1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate (PubChem CID 15671345) has the molecular formula C15H16ClN3O9S and a molecular weight of 449.83 g/mol. Its IUPAC name is [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
PubChem CID15671345
Molecular FormulaC15H16ClN3O9S
Molecular Weight449.83 g/mol
Exact Mass449.03
IUPAC Name[1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1C(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)
InChIKeyPWYZRLCTHBAVSP-UHFFFAOYSA-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 [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate with MolForge

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Related Compounds

Tetrabutylammonium (2S,3S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonate
CID 13631608
(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470794
tetrabutylammonium (S)-3-(((benzyloxy)carbonyl)amino)-2-oxoazetidine-1-sulfonate
CID 13575530
(2S,3S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 13575584
benzyl N-[(2R,3R)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]carbamate
CID 13470821
(2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
CID 14021106
Tetrabutylammonio, salt with trans-3-((benzyloxycarbonyl)amino)-2-methyl-4-oxoazetidine-1-sulphonic acid (1:1)
CID 14021128
(2S-trans)-2-Methyl-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-1-azetidinesulfonic acid monosodium salt
CID 23681075
(3S,4S)-3-benzyloxycarbonylamino-4-carbamoyloxymethyl-2-azetidinone
CID 10870082
(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 11120590
Methyl 4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 12762145
methyl (2S,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 12762146

Frequently Asked Questions

What is the IUPAC name of [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate?
The IUPAC name of [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate (CID 15671345) is [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate.
What is the SMILES notation for [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate?
The canonical SMILES for [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate is COC(=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 methyl carbonate?
The InChIKey is PWYZRLCTHBAVSP-UHFFFAOYSA-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).
What are the key properties of [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate?
[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 [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate is sourced from PubChem (CID 15671345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).