1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid

C15H25NO3 — CID 136556618

IUPAC1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
SMILESCC(C)CCC(=O)N1CCC(C(=O)O)C2CCCC21
InChIInChI=1S/C15H25NO3/c1-10(2)6-7-14(17)16-9-8-12(15(18)19)11-4-3-5-13(11)16/h10-13H,3-9H2,1-2H3,(H,18,19)
InChIKeyHPWYLCMOTJGOGB-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.52
Rot. Bonds4

About 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid

1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid (PubChem CID 136556618) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
PubChem CID136556618
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
SMILESCC(C)CCC(=O)N1CCC(C(=O)O)C2CCCC21
InChIInChI=1S/C15H25NO3/c1-10(2)6-7-14(17)16-9-8-12(15(18)19)11-4-3-5-13(11)16/h10-13H,3-9H2,1-2H3,(H,18,19)
InChIKeyHPWYLCMOTJGOGB-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid?
The IUPAC name of 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid (CID 136556618) is 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid is CC(C)CCC(=O)N1CCC(C(=O)O)C2CCCC21.
What is the InChIKey of 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid?
The InChIKey is HPWYLCMOTJGOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)6-7-14(17)16-9-8-12(15(18)19)11-4-3-5-13(11)16/h10-13H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid?
1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid is sourced from PubChem (CID 136556618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).