ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

C25H31NO4 — CID 23724015

IUPACethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C25H31NO4/c1-3-30-24(28)25(14-13-20-7-5-4-6-8-20)15-17-26(18-16-25)19-21-9-11-22(12-10-21)23(27)29-2/h4-12H,3,13-19H2,1-2H3
InChIKeyGEWQWLISUQJRMD-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.25
Rot. Bonds8

About ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 23724015) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
PubChem CID23724015
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C25H31NO4/c1-3-30-24(28)25(14-13-20-7-5-4-6-8-20)15-17-26(18-16-25)19-21-9-11-22(12-10-21)23(27)29-2/h4-12H,3,13-19H2,1-2H3
InChIKeyGEWQWLISUQJRMD-UHFFFAOYSA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 42286901
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701251
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate (CID 23724015) is ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is GEWQWLISUQJRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-3-30-24(28)25(14-13-20-7-5-4-6-8-20)15-17-26(18-16-25)19-21-9-11-22(12-10-21)23(27)29-2/h4-12H,3,13-19H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 23724015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).