4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide

C25H31N3O3 — CID 7545728

IUPAC4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N3CCC(Cc4ccccc4)CC3)CC2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-2-31-23-10-8-22(9-11-23)28-18-21(17-24(28)29)26-25(30)27-14-12-20(13-15-27)16-19-6-4-3-5-7-19/h3-11,20-21H,2,12-18H2,1H3,(H,26,30)/t21-/m0/s1
InChIKeyUITIJSPLUBPLGJ-NRFANRHFSA-N
MW421.54 g/mol
LogP3.85
Rot. Bonds6

About 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide

4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide (PubChem CID 7545728) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
PubChem CID7545728
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N3CCC(Cc4ccccc4)CC3)CC2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-2-31-23-10-8-22(9-11-23)28-18-21(17-24(28)29)26-25(30)27-14-12-20(13-15-27)16-19-6-4-3-5-7-19/h3-11,20-21H,2,12-18H2,1H3,(H,26,30)/t21-/m0/s1
InChIKeyUITIJSPLUBPLGJ-NRFANRHFSA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 41106594
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971034
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7545606
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-phenylbutanamide
CID 7563275
1-benzyl-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 7545609
2-(4-ethoxyphenoxy)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7546892
(2S,6S)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylpiperidine-1-carboxamide
CID 11907775
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
methyl 1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 43969844

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide (CID 7545728) is 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide is CCOc1ccc(N2C[C@@H](NC(=O)N3CCC(Cc4ccccc4)CC3)CC2=O)cc1.
What is the InChIKey of 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide?
The InChIKey is UITIJSPLUBPLGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-2-31-23-10-8-22(9-11-23)28-18-21(17-24(28)29)26-25(30)27-14-12-20(13-15-27)16-19-6-4-3-5-7-19/h3-11,20-21H,2,12-18H2,1H3,(H,26,30)/t21-/m0/s1.
What are the key properties of 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide?
4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 7545728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).