1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one

C19H29NO3 — CID 563060

IUPAC1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one
SMILESCOC(C)(CCCCC1CCC(=O)N1Cc1ccccc1)OC
InChIInChI=1S/C19H29NO3/c1-19(22-2,23-3)14-8-7-11-17-12-13-18(21)20(17)15-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3
InChIKeyXGURHEBLBVGKAK-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.75
Rot. Bonds9

About 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one

1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one (PubChem CID 563060) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one
PubChem CID563060
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one
SMILESCOC(C)(CCCCC1CCC(=O)N1Cc1ccccc1)OC
InChIInChI=1S/C19H29NO3/c1-19(22-2,23-3)14-8-7-11-17-12-13-18(21)20(17)15-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3
InChIKeyXGURHEBLBVGKAK-UHFFFAOYSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
2-Pyrrolidinone, 5-(hexyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077963
2-Pyrrolidinone, 5-(heptyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077964
1-Benzyl-5-(octyloxy)pyrrolidin-2-one
CID 3077965
2-Pyrrolidinone, 5-(nonyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077975
1-Benzyl-5-(decyloxy)pyrrolidin-2-one
CID 3077976
1-Methyl-3-methylidene-5-phenylpyrrolidin-2-one
CID 10702746
(3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one
CID 44585331
7-[Acetyl(1-phenylnonyl)amino]heptanoic acid
CID 71399862
(S)-4-Benzyl-3-hexanoyl-2-oxazolidinone
CID 10612452
1-Methyl-5-phenylpyrrolidin-2-one
CID 12870959
(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11161687

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one (CID 563060) is 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one is COC(C)(CCCCC1CCC(=O)N1Cc1ccccc1)OC.
What is the InChIKey of 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one?
The InChIKey is XGURHEBLBVGKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-19(22-2,23-3)14-8-7-11-17-12-13-18(21)20(17)15-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3.
What are the key properties of 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one?
1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one has a molecular weight of 319.44 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(5,5-dimethoxyhexyl)pyrrolidin-2-one is sourced from PubChem (CID 563060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).