ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate

C13H25N3O5S — CID 113067907

IUPACethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(C)=O)S(C)(=O)=O)CC1
InChIInChI=1S/C13H25N3O5S/c1-4-21-13(18)15-8-5-12(6-9-15)16(22(3,19)20)10-7-14-11(2)17/h12H,4-10H2,1-3H3,(H,14,17)
InChIKeyDSEFXUMFKDVVLO-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.00
Rot. Bonds6

About ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate

ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate (PubChem CID 113067907) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate
PubChem CID113067907
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Nameethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(C)=O)S(C)(=O)=O)CC1
InChIInChI=1S/C13H25N3O5S/c1-4-21-13(18)15-8-5-12(6-9-15)16(22(3,19)20)10-7-14-11(2)17/h12H,4-10H2,1-3H3,(H,14,17)
InChIKeyDSEFXUMFKDVVLO-UHFFFAOYSA-N
XLogP0.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate (CID 113067907) is ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCNC(C)=O)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate?
The InChIKey is DSEFXUMFKDVVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-4-21-13(18)15-8-5-12(6-9-15)16(22(3,19)20)10-7-14-11(2)17/h12H,4-10H2,1-3H3,(H,14,17).
What are the key properties of ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate?
ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-acetamidoethyl(methylsulfonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 113067907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).