ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

C21H25NO7 — CID 4019132

IUPACethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1
InChIInChI=1S/C21H25NO7/c1-4-27-20(24)14-7-9-22(10-8-14)18(23)12-28-21(25)19-13(2)16-11-15(26-3)5-6-17(16)29-19/h5-6,11,14H,4,7-10,12H2,1-3H3
InChIKeyIPTIDYSPGQQROU-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.71
Rot. Bonds6

About ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 4019132) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID4019132
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Nameethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1
InChIInChI=1S/C21H25NO7/c1-4-27-20(24)14-7-9-22(10-8-14)18(23)12-28-21(25)19-13(2)16-11-15(26-3)5-6-17(16)29-19/h5-6,11,14H,4,7-10,12H2,1-3H3
InChIKeyIPTIDYSPGQQROU-UHFFFAOYSA-N
XLogP2.71
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399665
ethyl 4-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]piperidine-1-carboxylate
CID 51193858
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 11889059
(2-morpholin-4-yl-2-oxoethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554196
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270217
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270218
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-oxo-2-(propylcarbamoylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186892
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270221
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399756
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (CID 4019132) is ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1.
What is the InChIKey of ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is IPTIDYSPGQQROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-4-27-20(24)14-7-9-22(10-8-14)18(23)12-28-21(25)19-13(2)16-11-15(26-3)5-6-17(16)29-19/h5-6,11,14H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4019132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).