4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate

C18H27N2O4+ — CID 91054392

IUPAC4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[N+]1(N)CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H27N2O4/c1-18(2,3)24-17(22)20(19)11-9-15(10-12-20)16(21)23-13-14-7-5-4-6-8-14/h4-8,15H,9-13,19H2,1-3H3/q+1
InChIKeyASRDJHVHTBQEHG-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.77
Rot. Bonds3

About 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate (PubChem CID 91054392) has the molecular formula C18H27N2O4+ and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
PubChem CID91054392
Molecular FormulaC18H27N2O4+
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[N+]1(N)CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H27N2O4/c1-18(2,3)24-17(22)20(19)11-9-15(10-12-20)16(21)23-13-14-7-5-4-6-8-14/h4-8,15H,9-13,19H2,1-3H3/q+1
InChIKeyASRDJHVHTBQEHG-UHFFFAOYSA-N
XLogP2.77
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 150065118
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate
CID 91072170
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate
CID 166463533
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl piperidine-4-carboxylate;ethanol
CID 158740080

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate (CID 91054392) is 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate is CC(C)(C)OC(=O)[N+]1(N)CCC(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate?
The InChIKey is ASRDJHVHTBQEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N2O4/c1-18(2,3)24-17(22)20(19)11-9-15(10-12-20)16(21)23-13-14-7-5-4-6-8-14/h4-8,15H,9-13,19H2,1-3H3/q+1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate has a molecular weight of 335.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate is sourced from PubChem (CID 91054392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).