ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate

C17H31N3O4 — CID 113122153

IUPACethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)NC(C)(C)C)C(C)=O)CC1
InChIInChI=1S/C17H31N3O4/c1-6-24-16(23)19-10-7-14(8-11-19)20(13(2)21)12-9-15(22)18-17(3,4)5/h14H,6-12H2,1-5H3,(H,18,22)
InChIKeyOAEBVWJSSCCJMP-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.76
Rot. Bonds5

About ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate

ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate (PubChem CID 113122153) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate
PubChem CID113122153
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nameethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)NC(C)(C)C)C(C)=O)CC1
InChIInChI=1S/C17H31N3O4/c1-6-24-16(23)19-10-7-14(8-11-19)20(13(2)21)12-9-15(22)18-17(3,4)5/h14H,6-12H2,1-5H3,(H,18,22)
InChIKeyOAEBVWJSSCCJMP-UHFFFAOYSA-N
XLogP1.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate (CID 113122153) is ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCC(=O)NC(C)(C)C)C(C)=O)CC1.
What is the InChIKey of ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The InChIKey is OAEBVWJSSCCJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-6-24-16(23)19-10-7-14(8-11-19)20(13(2)21)12-9-15(22)18-17(3,4)5/h14H,6-12H2,1-5H3,(H,18,22).
What are the key properties of ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate?
ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113122153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).