ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate

C13H23N3O5S — CID 71785519

IUPACethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C13H23N3O5S/c1-3-21-13(18)15-6-4-11(5-7-15)14-12(17)10-8-16(9-10)22(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,17)
InChIKeyVKQYMIARQHULID-UHFFFAOYSA-N
MW333.41 g/mol
LogP-0.39
Rot. Bonds4

About ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 71785519) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID71785519
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Nameethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C13H23N3O5S/c1-3-21-13(18)15-6-4-11(5-7-15)14-12(17)10-8-16(9-10)22(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,17)
InChIKeyVKQYMIARQHULID-UHFFFAOYSA-N
XLogP-0.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate (CID 71785519) is ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CN(S(C)(=O)=O)C2)CC1.
What is the InChIKey of ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is VKQYMIARQHULID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-3-21-13(18)15-6-4-11(5-7-15)14-12(17)10-8-16(9-10)22(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,17).
What are the key properties of ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 333.41 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylsulfonylazetidine-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 71785519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).