4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate

C20H33N3O6 — CID 55540874

IUPAC4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H33N3O6/c1-14(17(25)22-12-10-21(11-13-22)15(2)24)28-18(26)16-6-8-23(9-7-16)19(27)29-20(3,4)5/h14,16H,6-13H2,1-5H3
InChIKeyROYDMGIPVBUONK-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.26
Rot. Bonds3

About 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate

4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (PubChem CID 55540874) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
PubChem CID55540874
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H33N3O6/c1-14(17(25)22-12-10-21(11-13-22)15(2)24)28-18(26)16-6-8-23(9-7-16)19(27)29-20(3,4)5/h14,16H,6-13H2,1-5H3
InChIKeyROYDMGIPVBUONK-UHFFFAOYSA-N
XLogP1.26
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 55422887
1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924509
1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924588
1-O-tert-butyl 4-O-(1-methoxypropan-2-yl) piperidine-1,4-dicarboxylate
CID 68535093
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
1-O-tert-butyl 4-O-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924445

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (CID 55540874) is 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is CC(=O)N1CCN(C(=O)C(C)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The InChIKey is ROYDMGIPVBUONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-14(17(25)22-12-10-21(11-13-22)15(2)24)28-18(26)16-6-8-23(9-7-16)19(27)29-20(3,4)5/h14,16H,6-13H2,1-5H3.
What are the key properties of 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate has a molecular weight of 411.50 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 55540874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).