1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate

C17H23NO9S2 — CID 146633490

IUPAC1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)[C@@]1(CCOS(C)(=O)=O)C(=O)OS(C)(=O)=O
InChIInChI=1S/C17H23NO9S2/c1-13-11-18(16(20)25-12-14-7-5-4-6-8-14)17(13,9-10-26-28(2,21)22)15(19)27-29(3,23)24/h4-8,13H,9-12H2,1-3H3/t13-,17+/m0/s1
InChIKeyGTHZBIJEWNYHEP-SUMWQHHRSA-N
MW449.50 g/mol
LogP0.88
Rot. Bonds8

About 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate

1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate (PubChem CID 146633490) has the molecular formula C17H23NO9S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate
PubChem CID146633490
Molecular FormulaC17H23NO9S2
Molecular Weight449.50 g/mol
Exact Mass449.08
IUPAC Name1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)[C@@]1(CCOS(C)(=O)=O)C(=O)OS(C)(=O)=O
InChIInChI=1S/C17H23NO9S2/c1-13-11-18(16(20)25-12-14-7-5-4-6-8-14)17(13,9-10-26-28(2,21)22)15(19)27-29(3,23)24/h4-8,13H,9-12H2,1-3H3/t13-,17+/m0/s1
InChIKeyGTHZBIJEWNYHEP-SUMWQHHRSA-N
XLogP0.88
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 134691754
benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate
CID 134504610
benzyl (3aS,4S,6aR)-2,2-dimethyl-4-(4-methylsulfonyloxybutyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11069963
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130
benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate
CID 139343837
benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11345626
(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 57116212
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150335981
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate (CID 146633490) is 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)[C@@]1(CCOS(C)(=O)=O)C(=O)OS(C)(=O)=O.
What is the InChIKey of 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate?
The InChIKey is GTHZBIJEWNYHEP-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23NO9S2/c1-13-11-18(16(20)25-12-14-7-5-4-6-8-14)17(13,9-10-26-28(2,21)22)15(19)27-29(3,23)24/h4-8,13H,9-12H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate has a molecular weight of 449.50 g/mol, XLogP of 0.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate is sourced from PubChem (CID 146633490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).