[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C22H26N2O5 — CID 7448680

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
InChIInChI=1S/C22H26N2O5/c1-3-17-7-4-5-11-24(17)20(25)14-29-22(27)16-10-9-15(2)18(13-16)23-21(26)19-8-6-12-28-19/h6,8-10,12-13,17H,3-5,7,11,14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyTXUXHGKSDKDWSF-KRWDZBQOSA-N
MW398.46 g/mol
LogP3.79
Rot. Bonds6

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 7448680) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID7448680
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
InChIInChI=1S/C22H26N2O5/c1-3-17-7-4-5-11-24(17)20(25)14-29-22(27)16-10-9-15(2)18(13-16)23-21(26)19-8-6-12-28-19/h6,8-10,12-13,17H,3-5,7,11,14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyTXUXHGKSDKDWSF-KRWDZBQOSA-N
XLogP3.79
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318368
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18149772
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
[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-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4803347
[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4858769
[2-(4-chlorophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4802237
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 7842559
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 7448680) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is CC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is TXUXHGKSDKDWSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-17-7-4-5-11-24(17)20(25)14-29-22(27)16-10-9-15(2)18(13-16)23-21(26)19-8-6-12-28-19/h6,8-10,12-13,17H,3-5,7,11,14H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 398.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 7448680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).