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

C14H27N3O5S — CID 113067908

IUPACethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(=O)CC)S(C)(=O)=O)CC1
InChIInChI=1S/C14H27N3O5S/c1-4-13(18)15-8-11-17(23(3,20)21)12-6-9-16(10-7-12)14(19)22-5-2/h12H,4-11H2,1-3H3,(H,15,18)
InChIKeyMIPBSNNLSKKTGS-UHFFFAOYSA-N
MW349.45 g/mol
LogP0.40
Rot. Bonds7

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

ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate (PubChem CID 113067908) has the molecular formula C14H27N3O5S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate
PubChem CID113067908
Molecular FormulaC14H27N3O5S
Molecular Weight349.45 g/mol
Exact Mass349.17
IUPAC Nameethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(=O)CC)S(C)(=O)=O)CC1
InChIInChI=1S/C14H27N3O5S/c1-4-13(18)15-8-11-17(23(3,20)21)12-6-9-16(10-7-12)14(19)22-5-2/h12H,4-11H2,1-3H3,(H,15,18)
InChIKeyMIPBSNNLSKKTGS-UHFFFAOYSA-N
XLogP0.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate (CID 113067908) is ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCNC(=O)CC)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate?
The InChIKey is MIPBSNNLSKKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O5S/c1-4-13(18)15-8-11-17(23(3,20)21)12-6-9-16(10-7-12)14(19)22-5-2/h12H,4-11H2,1-3H3,(H,15,18).
What are the key properties of ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate?
ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113067908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).