ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate

C12H15NO4S — CID 3723590

IUPACethyl 1-(benzenesulfonyl)azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO4S/c1-2-17-12(14)10-8-13(9-10)18(15,16)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyOKTRFNWQZBAQPF-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.87
Rot. Bonds4

About ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate

ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate (PubChem CID 3723590) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)azetidine-3-carboxylate
PubChem CID3723590
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Nameethyl 1-(benzenesulfonyl)azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO4S/c1-2-17-12(14)10-8-13(9-10)18(15,16)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyOKTRFNWQZBAQPF-UHFFFAOYSA-N
XLogP0.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate (CID 3723590) is ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate?
The InChIKey is OKTRFNWQZBAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-17-12(14)10-8-13(9-10)18(15,16)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate?
ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate is sourced from PubChem (CID 3723590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).