ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

C24H31NO5 — CID 23723958

IUPACethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(OC)c2)CC1
InChIInChI=1S/C24H31NO5/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-25(15-12-24)18-19-9-10-21(26)22(17-19)28-2/h4-10,17,26H,3,11-16,18H2,1-2H3
InChIKeyRAAKHJJYHAESHJ-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.02
Rot. Bonds9

About ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate (PubChem CID 23723958) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
PubChem CID23723958
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Nameethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(OC)c2)CC1
InChIInChI=1S/C24H31NO5/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-25(15-12-24)18-19-9-10-21(26)22(17-19)28-2/h4-10,17,26H,3,11-16,18H2,1-2H3
InChIKeyRAAKHJJYHAESHJ-UHFFFAOYSA-N
XLogP4.02
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate (CID 23723958) is ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(OC)c2)CC1.
What is the InChIKey of ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The InChIKey is RAAKHJJYHAESHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-25(15-12-24)18-19-9-10-21(26)22(17-19)28-2/h4-10,17,26H,3,11-16,18H2,1-2H3.
What are the key properties of ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 23723958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).