ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

C15H27N3O4 — CID 20716094

IUPACethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOC(=O)NC(CC(C)C)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H27N3O4/c1-5-22-15(21)16-13(10-11(2)3)14(20)18-8-6-17(7-9-18)12(4)19/h11,13H,5-10H2,1-4H3,(H,16,21)
InChIKeyJXHXLCJLCCADRR-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.84
Rot. Bonds5

About ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 20716094) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID20716094
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nameethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOC(=O)NC(CC(C)C)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H27N3O4/c1-5-22-15(21)16-13(10-11(2)3)14(20)18-8-6-17(7-9-18)12(4)19/h11,13H,5-10H2,1-4H3,(H,16,21)
InChIKeyJXHXLCJLCCADRR-UHFFFAOYSA-N
XLogP0.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate (CID 20716094) is ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate is CCOC(=O)NC(CC(C)C)C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JXHXLCJLCCADRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-5-22-15(21)16-13(10-11(2)3)14(20)18-8-6-17(7-9-18)12(4)19/h11,13H,5-10H2,1-4H3,(H,16,21).
What are the key properties of ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 313.40 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(4-acetylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20716094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).