1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one

C13H23NO2 — CID 79540345

IUPAC1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC1CC(C)=O
InChIInChI=1S/C13H23NO2/c1-3-4-5-8-13(16)14-9-6-7-12(14)10-11(2)15/h12H,3-10H2,1-2H3
InChIKeyJRNYKAQLOKXRFZ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one

1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one (PubChem CID 79540345) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
PubChem CID79540345
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC1CC(C)=O
InChIInChI=1S/C13H23NO2/c1-3-4-5-8-13(16)14-9-6-7-12(14)10-11(2)15/h12H,3-10H2,1-2H3
InChIKeyJRNYKAQLOKXRFZ-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.54
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

1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one
CID 107939106
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one
CID 112748469
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one (CID 79540345) is 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCCC1CC(C)=O.
What is the InChIKey of 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one?
The InChIKey is JRNYKAQLOKXRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-4-5-8-13(16)14-9-6-7-12(14)10-11(2)15/h12H,3-10H2,1-2H3.
What are the key properties of 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one?
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 79540345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).