ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate

C18H23NO3 — CID 57005479

IUPACethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2occ3cc(C)cc(C)c23)CC1
InChIInChI=1S/C18H23NO3/c1-4-21-18(20)19-7-5-14(6-8-19)17-16-13(3)9-12(2)10-15(16)11-22-17/h9-11,14H,4-8H2,1-3H3
InChIKeyMMJGYSWOTWGTEG-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.39
Rot. Bonds2

About ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate

ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate (PubChem CID 57005479) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate
PubChem CID57005479
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2occ3cc(C)cc(C)c23)CC1
InChIInChI=1S/C18H23NO3/c1-4-21-18(20)19-7-5-14(6-8-19)17-16-13(3)9-12(2)10-15(16)11-22-17/h9-11,14H,4-8H2,1-3H3
InChIKeyMMJGYSWOTWGTEG-UHFFFAOYSA-N
XLogP4.39
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(5-fluoro-2-benzofuran-1-yl)piperidine-1-carboxylate
CID 57173709
ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950241
ethyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945533
ethyl 4-(2,4-dihydroxyphenyl)piperidine-1-carboxylate
CID 46214205
ethyl 4-(3,4-dimethylbenzoyl)piperidine-1-carboxylate
CID 110394203
ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperazine-1-carboxylate;hydrochloride
CID 3066137
ethyl 4-benzo[e][1]benzofuran-2-ylpiperidine-1-carboxylate
CID 54207843
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074667
ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
CID 78318381
ethyl 4-(4-naphthalen-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 24770902
ethyl 4-[(2,4-dimethylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 3865225

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate (CID 57005479) is ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(c2occ3cc(C)cc(C)c23)CC1.
What is the InChIKey of ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate?
The InChIKey is MMJGYSWOTWGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-21-18(20)19-7-5-14(6-8-19)17-16-13(3)9-12(2)10-15(16)11-22-17/h9-11,14H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate?
ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,7-dimethyl-2-benzofuran-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 57005479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).