benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate

C19H21NO5S — CID 171636863

IUPACbenzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C19H21NO5S/c1-15-7-9-18(10-8-15)26(22,23)25-14-17-11-20(12-17)19(21)24-13-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3
InChIKeyRZHVJUFEQDIREK-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.97
Rot. Bonds6

About benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate

benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate (PubChem CID 171636863) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
PubChem CID171636863
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namebenzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C19H21NO5S/c1-15-7-9-18(10-8-15)26(22,23)25-14-17-11-20(12-17)19(21)24-13-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3
InChIKeyRZHVJUFEQDIREK-UHFFFAOYSA-N
XLogP2.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
CID 89036885
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate (CID 171636863) is benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The InChIKey is RZHVJUFEQDIREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-15-7-9-18(10-8-15)26(22,23)25-14-17-11-20(12-17)19(21)24-13-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3.
What are the key properties of benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 171636863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).