benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate

C16H15NO4S — CID 102028709

IUPACbenzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO4S/c18-16(21-12-13-7-3-1-4-8-13)17-11-15(17)22(19,20)14-9-5-2-6-10-14/h1-10,15H,11-12H2/t15-,17?/m1/s1
InChIKeyQMSTXTIQDGYDNA-LDCVWXEPSA-N
MW317.37 g/mol
LogP2.44
Rot. Bonds4

About benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate

benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate (PubChem CID 102028709) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate
PubChem CID102028709
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namebenzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO4S/c18-16(21-12-13-7-3-1-4-8-13)17-11-15(17)22(19,20)14-9-5-2-6-10-14/h1-10,15H,11-12H2/t15-,17?/m1/s1
InChIKeyQMSTXTIQDGYDNA-LDCVWXEPSA-N
XLogP2.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
4-hydroxy-2-phenylmethoxycarbonylpyrazolidine-1-carboxylic acid
CID 142684501
benzyl (2R)-2-(benzenesulfonylcarbamoyl)pyrrolidine-1-carboxylate
CID 89441344
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate (CID 102028709) is benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate?
The InChIKey is QMSTXTIQDGYDNA-LDCVWXEPSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(21-12-13-7-3-1-4-8-13)17-11-15(17)22(19,20)14-9-5-2-6-10-14/h1-10,15H,11-12H2/t15-,17?/m1/s1.
What are the key properties of benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate?
benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate is sourced from PubChem (CID 102028709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).