ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C27H33NO4 — CID 45195623

IUPACethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2ccc(C#CCCO)cc2)C1
InChIInChI=1S/C27H33NO4/c1-3-32-26(30)27(19-24-9-6-10-25(18-24)31-2)15-7-16-28(21-27)20-23-13-11-22(12-14-23)8-4-5-17-29/h6,9-14,18,29H,3,5,7,15-17,19-21H2,1-2H3
InChIKeyOEZZOSIZMKITRX-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.82
Rot. Bonds8

About ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 45195623) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID45195623
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Nameethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2ccc(C#CCCO)cc2)C1
InChIInChI=1S/C27H33NO4/c1-3-32-26(30)27(19-24-9-6-10-25(18-24)31-2)15-7-16-28(21-27)20-23-13-11-22(12-14-23)8-4-5-17-29/h6,9-14,18,29H,3,5,7,15-17,19-21H2,1-2H3
InChIKeyOEZZOSIZMKITRX-UHFFFAOYSA-N
XLogP3.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42217106
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25453470
ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
CID 25371111
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-propan-2-ylpyrazolidin-3-yl)methyl]piperidine-3-carboxylate
CID 74441655
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45201961
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 45195623) is ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2ccc(C#CCCO)cc2)C1.
What is the InChIKey of ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is OEZZOSIZMKITRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-3-32-26(30)27(19-24-9-6-10-25(18-24)31-2)15-7-16-28(21-27)20-23-13-11-22(12-14-23)8-4-5-17-29/h6,9-14,18,29H,3,5,7,15-17,19-21H2,1-2H3.
What are the key properties of ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45195623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).