6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid

C12H21NO3 — CID 60973387

IUPAC6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid
SMILESCCC1CCCN1C(=O)CCCCC(=O)O
InChIInChI=1S/C12H21NO3/c1-2-10-6-5-9-13(10)11(14)7-3-4-8-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyWBAFKIXKMHGLFC-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.03
Rot. Bonds6

About 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid

6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid (PubChem CID 60973387) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid
PubChem CID60973387
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid
SMILESCCC1CCCN1C(=O)CCCCC(=O)O
InChIInChI=1S/C12H21NO3/c1-2-10-6-5-9-13(10)11(14)7-3-4-8-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyWBAFKIXKMHGLFC-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
6-oxo-6-(2-propylpiperidin-1-yl)hexanoic acid
CID 83052295
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979
ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid
CID 156738231
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
6-amino-1-(2-ethylpiperidin-1-yl)hexan-1-one
CID 43266540
7-[(2-ethylpyrrolidine-1-carbonyl)amino]heptanoic acid
CID 61207841
4-chloro-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 3613562
4-[(2-ethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61208817
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid (CID 60973387) is 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid is CCC1CCCN1C(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid?
The InChIKey is WBAFKIXKMHGLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-10-6-5-9-13(10)11(14)7-3-4-8-12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid?
6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid is sourced from PubChem (CID 60973387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).