ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C21H25NO4 — CID 24790353

IUPACethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccoc2)C1
InChIInChI=1S/C21H25NO4/c1-3-26-20(24)21(13-17-8-5-4-7-16(17)2)10-6-11-22(15-21)19(23)18-9-12-25-14-18/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3
InChIKeyQMBGRQOLJHIGCP-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.62
Rot. Bonds5

About ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 24790353) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID24790353
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccoc2)C1
InChIInChI=1S/C21H25NO4/c1-3-26-20(24)21(13-17-8-5-4-7-16(17)2)10-6-11-22(15-21)19(23)18-9-12-25-14-18/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3
InChIKeyQMBGRQOLJHIGCP-UHFFFAOYSA-N
XLogP3.62
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 24790353) is ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccoc2)C1.
What is the InChIKey of ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is QMBGRQOLJHIGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-26-20(24)21(13-17-8-5-4-7-16(17)2)10-6-11-22(15-21)19(23)18-9-12-25-14-18/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3.
What are the key properties of ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 24790353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).