3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid

C16H26N2O3 — CID 82753199

IUPAC3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)N2CCC3CCCCC32)C1
InChIInChI=1S/C16H26N2O3/c19-15(20)6-5-12-7-9-17(11-12)16(21)18-10-8-13-3-1-2-4-14(13)18/h12-14H,1-11H2,(H,19,20)
InChIKeyFLOLPMQSLULOAB-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.56
Rot. Bonds3

About 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid

3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 82753199) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid
PubChem CID82753199
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)N2CCC3CCCCC32)C1
InChIInChI=1S/C16H26N2O3/c19-15(20)6-5-12-7-9-17(11-12)16(21)18-10-8-13-3-1-2-4-14(13)18/h12-14H,1-11H2,(H,19,20)
InChIKeyFLOLPMQSLULOAB-UHFFFAOYSA-N
XLogP2.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
CID 115560814
3-[1-(4-hydroxy-3-methylpiperidine-1-carbonyl)pyrrolidin-3-yl]propanoic acid
CID 114679445
3-[1-[3-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-2-yl]propanoic acid
CID 64597618
(3R)-1-(2-cyclopentylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120757
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 60611198
3-[1-(3-methoxypyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 103536351
3-[1-(2,3-dimethylpiperidine-1-carbonyl)piperidin-4-yl]propanoic acid
CID 62211352
3-[1-(2,4-dimethylpiperidine-1-carbonyl)piperidin-4-yl]propanoic acid
CID 62332210
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
3-[1-(2-cyclopentylethyl)piperidin-3-yl]propanoic acid
CID 114191537
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid (CID 82753199) is 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)N2CCC3CCCCC32)C1.
What is the InChIKey of 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is FLOLPMQSLULOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-15(20)6-5-12-7-9-17(11-12)16(21)18-10-8-13-3-1-2-4-14(13)18/h12-14H,1-11H2,(H,19,20).
What are the key properties of 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 294.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 82753199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).