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

C18H32N2O5 — CID 55422887

IUPAC1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESCC(C)CNC(=O)C(C)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N2O5/c1-12(2)11-19-15(21)13(3)24-16(22)14-7-9-20(10-8-14)17(23)25-18(4,5)6/h12-14H,7-11H2,1-6H3,(H,19,21)
InChIKeyJBFFKIYTPCKUJT-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.34
Rot. Bonds5

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

1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (PubChem CID 55422887) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
PubChem CID55422887
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESCC(C)CNC(=O)C(C)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N2O5/c1-12(2)11-19-15(21)13(3)24-16(22)14-7-9-20(10-8-14)17(23)25-18(4,5)6/h12-14H,7-11H2,1-6H3,(H,19,21)
InChIKeyJBFFKIYTPCKUJT-UHFFFAOYSA-N
XLogP2.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55540874
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-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
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-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710
1-O-tert-butyl 4-O-(1-methoxypropan-2-yl) piperidine-1,4-dicarboxylate
CID 68535093
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
methyl 4-(2-methylpropylcarbamoyl)piperidine-1-carboxylate
CID 110754077
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 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (CID 55422887) is 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is CC(C)CNC(=O)C(C)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The InChIKey is JBFFKIYTPCKUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-12(2)11-19-15(21)13(3)24-16(22)14-7-9-20(10-8-14)17(23)25-18(4,5)6/h12-14H,7-11H2,1-6H3,(H,19,21).
What are the key properties of 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 55422887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).