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

C16H17Cl2N3O9S — CID 15671353

IUPAC2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
SMILESO=C(NC1C(=O)N(C(=O)NS(=O)(=O)Cl)C1COC(=O)OCCCl)OCc1ccccc1
InChIInChI=1S/C16H17Cl2N3O9S/c17-6-7-28-16(25)30-9-11-12(13(22)21(11)14(23)20-31(18,26)27)19-15(24)29-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,19,24)(H,20,23)
InChIKeyBSJZOMASGMHGBG-UHFFFAOYSA-N
MW498.30 g/mol
LogP1.08
Rot. Bonds8

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

2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate (PubChem CID 15671353) has the molecular formula C16H17Cl2N3O9S and a molecular weight of 498.30 g/mol. Its IUPAC name is 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate.

Molecular Properties

Compound Name2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
PubChem CID15671353
Molecular FormulaC16H17Cl2N3O9S
Molecular Weight498.30 g/mol
Exact Mass497.01
IUPAC Name2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
SMILESO=C(NC1C(=O)N(C(=O)NS(=O)(=O)Cl)C1COC(=O)OCCCl)OCc1ccccc1
InChIInChI=1S/C16H17Cl2N3O9S/c17-6-7-28-16(25)30-9-11-12(13(22)21(11)14(23)20-31(18,26)27)19-15(24)29-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,19,24)(H,20,23)
InChIKeyBSJZOMASGMHGBG-UHFFFAOYSA-N
XLogP1.08
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
CID 15671343
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
sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
CID 70419213
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid
CID 67902974
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
2-formamidoethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 15671336
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 70390291
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate?
The IUPAC name of 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate (CID 15671353) is 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate.
What is the SMILES notation for 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate?
The canonical SMILES for 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate is O=C(NC1C(=O)N(C(=O)NS(=O)(=O)Cl)C1COC(=O)OCCCl)OCc1ccccc1.
What is the InChIKey of 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate?
The InChIKey is BSJZOMASGMHGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O9S/c17-6-7-28-16(25)30-9-11-12(13(22)21(11)14(23)20-31(18,26)27)19-15(24)29-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,19,24)(H,20,23).
What are the key properties of 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate?
2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate has a molecular weight of 498.30 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate is sourced from PubChem (CID 15671353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).