[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C22H26N2O5 — CID 2605555

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1NC(=O)c1ccco1
InChIInChI=1S/C22H26N2O5/c1-14-9-10-17(12-18(14)23-21(26)19-8-5-11-28-19)22(27)29-13-20(25)24-15(2)6-4-7-16(24)3/h5,8-12,15-16H,4,6-7,13H2,1-3H3,(H,23,26)/t15-,16+
InChIKeyUSAYYIVMAORZQV-IYBDPMFKSA-N
MW398.46 g/mol
LogP3.79
Rot. Bonds5

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 2605555) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID2605555
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1NC(=O)c1ccco1
InChIInChI=1S/C22H26N2O5/c1-14-9-10-17(12-18(14)23-21(26)19-8-5-11-28-19)22(27)29-13-20(25)24-15(2)6-4-7-16(24)3/h5,8-12,15-16H,4,6-7,13H2,1-3H3,(H,23,26)/t15-,16+
InChIKeyUSAYYIVMAORZQV-IYBDPMFKSA-N
XLogP3.79
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate with MolForge

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Related Compounds

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4803347
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448680
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2350620
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318368
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605528
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
[2-(4-chlorophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4802237
[2-(4-bromophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4801787
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608
[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 2605555) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1NC(=O)c1ccco1.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is USAYYIVMAORZQV-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14-9-10-17(12-18(14)23-21(26)19-8-5-11-28-19)22(27)29-13-20(25)24-15(2)6-4-7-16(24)3/h5,8-12,15-16H,4,6-7,13H2,1-3H3,(H,23,26)/t15-,16+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 398.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 2605555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).