1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one

C16H21NO2 — CID 122202592

IUPAC1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one
SMILES[2H]c1c([2H])c([2H])c(C(=O)C(CCCC)N2CCCC2=O)c([2H])c1[2H]
InChIInChI=1S/C16H21NO2/c1-2-3-10-14(17-12-7-11-15(17)18)16(19)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3/i4D,5D,6D,8D,9D
InChIKeyGAXQDPLHUOWKOL-SPUMIAEJSA-N
MW264.38 g/mol
LogP3.05
Rot. Bonds6

About 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one

1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one (PubChem CID 122202592) has the molecular formula C16H21NO2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one
PubChem CID122202592
Molecular FormulaC16H21NO2
Molecular Weight264.38 g/mol
Exact Mass264.19
IUPAC Name1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one
SMILES[2H]c1c([2H])c([2H])c(C(=O)C(CCCC)N2CCCC2=O)c([2H])c1[2H]
InChIInChI=1S/C16H21NO2/c1-2-3-10-14(17-12-7-11-15(17)18)16(19)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3/i4D,5D,6D,8D,9D
InChIKeyGAXQDPLHUOWKOL-SPUMIAEJSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one with MolForge

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Related Compounds

2-(2-oxopyrrolidin-1-yl)dodecanoic acid
CID 57060081
butyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 142211549
amino 2-(2-oxopyrrolidin-1-yl)pentanoate
CID 90161932
propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate
CID 70443541
1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
1-decan-3-ylpyrrolidin-2-one
CID 175032444
1-[(2S)-pentan-2-yl]pyrrolidin-2-one
CID 102393193
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
ethane;1-(3-ethyloctan-4-yl)pyrrolidin-2-one
CID 142030366
trimethylsilyl 4-[2-(2-oxopyrrolidin-1-yl)butanoyl]benzoate
CID 86069855
1-[2-(2-oxopyrrolidin-1-yl)pentanoyl]imidazolidin-4-one
CID 70433877
1-(1-aminopentan-2-yl)pyrrolidin-2-one
CID 65191937

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one (CID 122202592) is 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one is [2H]c1c([2H])c([2H])c(C(=O)C(CCCC)N2CCCC2=O)c([2H])c1[2H].
What is the InChIKey of 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one?
The InChIKey is GAXQDPLHUOWKOL-SPUMIAEJSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-10-14(17-12-7-11-15(17)18)16(19)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3/i4D,5D,6D,8D,9D.
What are the key properties of 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one?
1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one has a molecular weight of 264.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 122202592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).