ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate

C21H21NO4 — CID 6459167

IUPACethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1
InChIInChI=1S/C21H21NO4/c1-2-25-21(24)15-9-11-22(12-10-15)20(23)19-13-17-16-6-4-3-5-14(16)7-8-18(17)26-19/h3-8,13,15H,2,9-12H2,1H3
InChIKeyJVJCNCNNSODCIP-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.00
Rot. Bonds3

About ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate

ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate (PubChem CID 6459167) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate
PubChem CID6459167
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Nameethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1
InChIInChI=1S/C21H21NO4/c1-2-25-21(24)15-9-11-22(12-10-15)20(23)19-13-17-16-6-4-3-5-14(16)7-8-18(17)26-19/h3-8,13,15H,2,9-12H2,1H3
InChIKeyJVJCNCNNSODCIP-UHFFFAOYSA-N
XLogP4.00
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate (CID 6459167) is ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1.
What is the InChIKey of ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is JVJCNCNNSODCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-2-25-21(24)15-9-11-22(12-10-15)20(23)19-13-17-16-6-4-3-5-14(16)7-8-18(17)26-19/h3-8,13,15H,2,9-12H2,1H3.
What are the key properties of ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate?
ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzo[e][1]benzofuran-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 6459167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).