1-benzyl-5-decoxypyrrolidin-2-one

C21H33NO2 — CID 3077976

IUPAC1-benzyl-5-decoxypyrrolidin-2-one
SMILESCCCCCCCCCCOC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-12-17-24-21-16-15-20(23)22(21)18-19-13-10-9-11-14-19/h9-11,13-14,21H,2-8,12,15-18H2,1H3
InChIKeyJIQJMRLZSOCRHE-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.29
Rot. Bonds12

About 1-benzyl-5-decoxypyrrolidin-2-one

1-benzyl-5-decoxypyrrolidin-2-one (PubChem CID 3077976) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-benzyl-5-decoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-decoxypyrrolidin-2-one
PubChem CID3077976
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-benzyl-5-decoxypyrrolidin-2-one
SMILESCCCCCCCCCCOC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-12-17-24-21-16-15-20(23)22(21)18-19-13-10-9-11-14-19/h9-11,13-14,21H,2-8,12,15-18H2,1H3
InChIKeyJIQJMRLZSOCRHE-UHFFFAOYSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
1-Benzyl-5-ethoxypyrrolidin-2-one
CID 3065698
1-Benzoyl-5-propoxypyrrolidin-2-one
CID 3077936
1-Benzoyl-5-butoxypyrrolidin-2-one
CID 3077938
2-Pyrrolidinone, 1-benzoyl-5-(pentyloxy)-, (+-)-
CID 3077943
2-Pyrrolidinone, 1-(4-fluorobenzoyl)-5-(pentyloxy)-, (+-)-
CID 3077948
2-Pyrrolidinone, 1-benzoyl-2-(3-methylbutoxy)-, (+-)-
CID 3077951
1-Benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one
CID 3077952
2-Pyrrolidinone, 1-benzoyl-5-(hexyloxy)-, (+-)-
CID 3077954
1-Benzoyl-5-(heptyloxy)pyrrolidin-2-one
CID 3077955
1-Benzoyl-5-(octyloxy)pyrrolidin-2-one
CID 3077956
2-Pyrrolidinone, 1-(phenylmethyl)-5-propoxy-, (+-)-
CID 3077959

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-decoxypyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-decoxypyrrolidin-2-one (CID 3077976) is 1-benzyl-5-decoxypyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-decoxypyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-decoxypyrrolidin-2-one is CCCCCCCCCCOC1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-decoxypyrrolidin-2-one?
The InChIKey is JIQJMRLZSOCRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-12-17-24-21-16-15-20(23)22(21)18-19-13-10-9-11-14-19/h9-11,13-14,21H,2-8,12,15-18H2,1H3.
What are the key properties of 1-benzyl-5-decoxypyrrolidin-2-one?
1-benzyl-5-decoxypyrrolidin-2-one has a molecular weight of 331.50 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-decoxypyrrolidin-2-one is sourced from PubChem (CID 3077976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).