ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C22H27NO5 — CID 24793205

IUPACethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(OC)o2)C1
InChIInChI=1S/C22H27NO5/c1-4-27-21(25)22(14-17-9-6-5-8-16(17)2)12-7-13-23(15-22)20(24)18-10-11-19(26-3)28-18/h5-6,8-11H,4,7,12-15H2,1-3H3
InChIKeyOBHLLGPLVKBBBI-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.62
Rot. Bonds6

About ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 24793205) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID24793205
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(OC)o2)C1
InChIInChI=1S/C22H27NO5/c1-4-27-21(25)22(14-17-9-6-5-8-16(17)2)12-7-13-23(15-22)20(24)18-10-11-19(26-3)28-18/h5-6,8-11H,4,7,12-15H2,1-3H3
InChIKeyOBHLLGPLVKBBBI-UHFFFAOYSA-N
XLogP3.62
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 24793205) is ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(OC)o2)C1.
What is the InChIKey of ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is OBHLLGPLVKBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-27-21(25)22(14-17-9-6-5-8-16(17)2)12-7-13-23(15-22)20(24)18-10-11-19(26-3)28-18/h5-6,8-11H,4,7,12-15H2,1-3H3.
What are the key properties of ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 24793205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).