ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C23H29NO5 — CID 24790509

IUPACethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)oc2C)C1
InChIInChI=1S/C23H29NO5/c1-5-28-22(26)23(14-18-8-6-9-19(13-18)27-4)10-7-11-24(15-23)21(25)20-12-16(2)29-17(20)3/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3
InChIKeyDPNDAHYHAQRRPG-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.93
Rot. Bonds6

About ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 24790509) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID24790509
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Nameethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)oc2C)C1
InChIInChI=1S/C23H29NO5/c1-5-28-22(26)23(14-18-8-6-9-19(13-18)27-4)10-7-11-24(15-23)21(25)20-12-16(2)29-17(20)3/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3
InChIKeyDPNDAHYHAQRRPG-UHFFFAOYSA-N
XLogP3.93
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 24790509) is ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)oc2C)C1.
What is the InChIKey of ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is DPNDAHYHAQRRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-5-28-22(26)23(14-18-8-6-9-19(13-18)27-4)10-7-11-24(15-23)21(25)20-12-16(2)29-17(20)3/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3.
What are the key properties of ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 24790509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).