1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H24N2O4 — CID 119136902

IUPAC1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCN1CC(C(=O)N2C(C(=O)O)CC3CCCCC32)CC1=O
InChIInChI=1S/C16H24N2O4/c1-2-17-9-11(8-14(17)19)15(20)18-12-6-4-3-5-10(12)7-13(18)16(21)22/h10-13H,2-9H2,1H3,(H,21,22)
InChIKeyNBWCKKBAXJPJIJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.10
Rot. Bonds3

About 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119136902) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119136902
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCN1CC(C(=O)N2C(C(=O)O)CC3CCCCC32)CC1=O
InChIInChI=1S/C16H24N2O4/c1-2-17-9-11(8-14(17)19)15(20)18-12-6-4-3-5-10(12)7-13(18)16(21)22/h10-13H,2-9H2,1H3,(H,21,22)
InChIKeyNBWCKKBAXJPJIJ-UHFFFAOYSA-N
XLogP1.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136932
(2S,3aR,7aS)-1-(1-acetylpiperidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124681604
methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 100897868
(2R,4R)-1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79001063
(2S,4R)-1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841632
(4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124731997
(2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124917855
(2S,3aR,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837307
(2S,3aS,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837306
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125154292

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119136902) is 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCN1CC(C(=O)N2C(C(=O)O)CC3CCCCC32)CC1=O.
What is the InChIKey of 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NBWCKKBAXJPJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-17-9-11(8-14(17)19)15(20)18-12-6-4-3-5-10(12)7-13(18)16(21)22/h10-13H,2-9H2,1H3,(H,21,22).
What are the key properties of 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119136902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).