ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate

C15H29N3O5S — CID 113136105

IUPACethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCN(C(C)C)S(C)(=O)=O)CC1
InChIInChI=1S/C15H29N3O5S/c1-5-23-15(20)17-9-6-13(7-10-17)16-14(19)8-11-18(12(2)3)24(4,21)22/h12-13H,5-11H2,1-4H3,(H,16,19)
InChIKeyLOMIYPGPIKWYHW-UHFFFAOYSA-N
MW363.48 g/mol
LogP0.78
Rot. Bonds7

About ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate (PubChem CID 113136105) has the molecular formula C15H29N3O5S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate
PubChem CID113136105
Molecular FormulaC15H29N3O5S
Molecular Weight363.48 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCN(C(C)C)S(C)(=O)=O)CC1
InChIInChI=1S/C15H29N3O5S/c1-5-23-15(20)17-9-6-13(7-10-17)16-14(19)8-11-18(12(2)3)24(4,21)22/h12-13H,5-11H2,1-4H3,(H,16,19)
InChIKeyLOMIYPGPIKWYHW-UHFFFAOYSA-N
XLogP0.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate (CID 113136105) is ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCN(C(C)C)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate?
The InChIKey is LOMIYPGPIKWYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5S/c1-5-23-15(20)17-9-6-13(7-10-17)16-14(19)8-11-18(12(2)3)24(4,21)22/h12-13H,5-11H2,1-4H3,(H,16,19).
What are the key properties of ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113136105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).