1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid

C15H20N2O3 — CID 107147224

IUPAC1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid
SMILESCc1cccnc1CC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-11-6-5-8-16-12(11)10-14(18)17-9-4-2-3-7-13(17)15(19)20/h5-6,8,13H,2-4,7,9-10H2,1H3,(H,19,20)
InChIKeyXJMUDIHUOSAGKR-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.79
Rot. Bonds3

About 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid

1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid (PubChem CID 107147224) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid
PubChem CID107147224
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid
SMILESCc1cccnc1CC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-11-6-5-8-16-12(11)10-14(18)17-9-4-2-3-7-13(17)15(19)20/h5-6,8,13H,2-4,7,9-10H2,1H3,(H,19,20)
InChIKeyXJMUDIHUOSAGKR-UHFFFAOYSA-N
XLogP1.79
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(3-methyl-2-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 107147142
1-(3-methylpyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64560694
1-(3-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 62339102
1-[2-(3-methyl-2-pyridinyl)acetyl]piperidine-3-carboxylic acid
CID 107147077
1-cyclohexyl-2-(3-methyl-2-pyridinyl)ethanone
CID 66448021
1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid
CID 79043925
(2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 99713717
1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 102553989
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
(2S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119364937
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid (CID 107147224) is 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid is Cc1cccnc1CC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid?
The InChIKey is XJMUDIHUOSAGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-6-5-8-16-12(11)10-14(18)17-9-4-2-3-7-13(17)15(19)20/h5-6,8,13H,2-4,7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid?
1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 107147224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).