2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid

C17H24N2O3 — CID 122055710

IUPAC2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
SMILESCC(C)(C)C1CCCN(C(=O)c2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)13-5-4-9-19(10-7-13)15(20)14-11-12(16(21)22)6-8-18-14/h6,8,11,13H,4-5,7,9-10H2,1-3H3,(H,21,22)
InChIKeyBGJLMMZEYLPUMA-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.07
Rot. Bonds2

About 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid

2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid (PubChem CID 122055710) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
PubChem CID122055710
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
SMILESCC(C)(C)C1CCCN(C(=O)c2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)13-5-4-9-19(10-7-13)15(20)14-11-12(16(21)22)6-8-18-14/h6,8,11,13H,4-5,7,9-10H2,1-3H3,(H,21,22)
InChIKeyBGJLMMZEYLPUMA-UHFFFAOYSA-N
XLogP3.07
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055947
2-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055905
(4-tert-butylpiperidin-1-yl)-(4-hydrazinyl-2-pyridinyl)methanone
CID 62237509
[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
CID 125137843
(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
CID 107980470
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392
(4-tert-butylazepan-1-yl)-(1-methylimidazol-4-yl)methanone
CID 118771341
5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
CID 104607642
2-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055956
2-(3,3,4-trimethylpiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122056218
[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 125169236
(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 86962168

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid (CID 122055710) is 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid is CC(C)(C)C1CCCN(C(=O)c2cc(C(=O)O)ccn2)CC1.
What is the InChIKey of 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid?
The InChIKey is BGJLMMZEYLPUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)13-5-4-9-19(10-7-13)15(20)14-11-12(16(21)22)6-8-18-14/h6,8,11,13H,4-5,7,9-10H2,1-3H3,(H,21,22).
What are the key properties of 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid?
2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 122055710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).