2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

C13H15N3O8S — CID 13470792

IUPAC2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESNC(=O)OCC1C(NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C13H15N3O8S/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22)
InChIKeyZUDOMRNPGRDHRW-UHFFFAOYSA-N
MW373.34 g/mol
LogP-0.61
Rot. Bonds6

About 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (PubChem CID 13470792) has the molecular formula C13H15N3O8S and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
PubChem CID13470792
Molecular FormulaC13H15N3O8S
Molecular Weight373.34 g/mol
Exact Mass373.06
IUPAC Name2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESNC(=O)OCC1C(NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C13H15N3O8S/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22)
InChIKeyZUDOMRNPGRDHRW-UHFFFAOYSA-N
XLogP-0.61
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 70390291
(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 57166899
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
CID 15671343
(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
CID 66552854
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 15671353
3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid
CID 67902974
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The IUPAC name of 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (CID 13470792) is 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.
What is the SMILES notation for 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The canonical SMILES for 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is NC(=O)OCC1C(NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The InChIKey is ZUDOMRNPGRDHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O8S/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22).
What are the key properties of 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid has a molecular weight of 373.34 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 13470792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).