1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate

C26H33N3O7 — CID 55473420

IUPAC1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate
SMILESCN(C(=O)COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C26H33N3O7/c1-26(2,3)36-25(33)29-13-7-9-18(16-29)24(32)35-17-22(30)28(4)21-12-6-5-11-20(21)23(31)27-15-19-10-8-14-34-19/h5-6,8,10-12,14,18H,7,9,13,15-17H2,1-4H3,(H,27,31)
InChIKeyIWXHDKKISFPOIG-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.36
Rot. Bonds7

About 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate (PubChem CID 55473420) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate
PubChem CID55473420
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate
SMILESCN(C(=O)COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C26H33N3O7/c1-26(2,3)36-25(33)29-13-7-9-18(16-29)24(32)35-17-22(30)28(4)21-12-6-5-11-20(21)23(31)27-15-19-10-8-14-34-19/h5-6,8,10-12,14,18H,7,9,13,15-17H2,1-4H3,(H,27,31)
InChIKeyIWXHDKKISFPOIG-UHFFFAOYSA-N
XLogP3.36
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55403926
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-hydroxybenzoate
CID 55397483
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 18154760
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 55402571
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 34795367
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 55399444
1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443330
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 55401207
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-prop-2-enoxybenzoate
CID 55570843
2-[[2-(4-acetylphenoxy)acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
CID 34090050
1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868
ethyl (3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 26496028

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate (CID 55473420) is 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate is CN(C(=O)COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1C(=O)NCc1ccco1.
What is the InChIKey of 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The InChIKey is IWXHDKKISFPOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-26(2,3)36-25(33)29-13-7-9-18(16-29)24(32)35-17-22(30)28(4)21-12-6-5-11-20(21)23(31)27-15-19-10-8-14-34-19/h5-6,8,10-12,14,18H,7,9,13,15-17H2,1-4H3,(H,27,31).
What are the key properties of 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate has a molecular weight of 499.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate is sourced from PubChem (CID 55473420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).