methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate

C21H27FN2O4 — CID 24819508

IUPACmethyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1
InChIInChI=1S/C21H27FN2O4/c1-28-21(27)16-8-11-23(12-9-16)20(26)17-5-6-19(25)24(14-17)10-7-15-3-2-4-18(22)13-15/h2-4,13,16-17H,5-12,14H2,1H3
InChIKeyLRIQVEXDSFSXAH-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.02
Rot. Bonds5

About methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate

methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 24819508) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID24819508
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Namemethyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1
InChIInChI=1S/C21H27FN2O4/c1-28-21(27)16-8-11-23(12-9-16)20(26)17-5-6-19(25)24(14-17)10-7-15-3-2-4-18(22)13-15/h2-4,13,16-17H,5-12,14H2,1H3
InChIKeyLRIQVEXDSFSXAH-UHFFFAOYSA-N
XLogP2.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-Fluorophenyl)ethyl]-5-[(4-methoxy-1-piperidinyl)carbonyl]-2-piperidinone
CID 24790276
Methyl 1-{[6-oxo-1-(3-phenylpropyl)-3-piperidinyl]carbonyl}-4-piperidinecarboxylate
CID 24790447
5-{[4-(2-Methoxyethyl)-1-piperazinyl]carbonyl}-1-(2-phenylethyl)-2-piperidinone
CID 24793163
1-[2-(3-Fluorophenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
CID 24793260
5-{[4-(3-Methoxypropyl)-1-piperidinyl]carbonyl}-1-(2-phenylethyl)-2-piperidinone
CID 24793807
N-{[1-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-4-piperidinyl]methyl}acetamide
CID 24794305
5-{[4-(Methoxymethyl)-1-piperidinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone
CID 24794332
Ethyl 1-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-4-piperidinecarboxylate
CID 24817098
5-(1,2-Oxazinan-2-ylcarbonyl)-1-(2-phenylethyl)-2-piperidinone
CID 24819472
1-[2-(3-Fluorophenyl)ethyl]-5-(1-pyrrolidinylcarbonyl)-2-piperidinone
CID 24816833
1-[2-(3-Fluorophenyl)ethyl]-5-{[4-(2-methoxyethoxy)-1-piperidinyl]carbonyl}-2-piperidinone
CID 24790640
1-(3-Fluorobenzyl)-5-(1,2-oxazinan-2-ylcarbonyl)-2-piperidinone
CID 24817232

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate (CID 24819508) is methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1.
What is the InChIKey of methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is LRIQVEXDSFSXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-28-21(27)16-8-11-23(12-9-16)20(26)17-5-6-19(25)24(14-17)10-7-15-3-2-4-18(22)13-15/h2-4,13,16-17H,5-12,14H2,1H3.
What are the key properties of methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 24819508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).