1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid

C17H26N2O2 — CID 167861858

IUPAC1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid
SMILESCC(C)(C)c1cncc(CN2CCCCCC2C(=O)O)c1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)14-9-13(10-18-11-14)12-19-8-6-4-5-7-15(19)16(20)21/h9-11,15H,4-8,12H2,1-3H3,(H,20,21)
InChIKeyFCNNYLODGVGZPE-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.21
Rot. Bonds3

About 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid

1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid (PubChem CID 167861858) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid
PubChem CID167861858
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid
SMILESCC(C)(C)c1cncc(CN2CCCCCC2C(=O)O)c1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)14-9-13(10-18-11-14)12-19-8-6-4-5-7-15(19)16(20)21/h9-11,15H,4-8,12H2,1-3H3,(H,20,21)
InChIKeyFCNNYLODGVGZPE-UHFFFAOYSA-N
XLogP3.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-5-[[(2S)-2-methylpiperidin-1-yl]methyl]pyridine
CID 118632997
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040384
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid
CID 66132706
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylic acid
CID 43441270
1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
CID 64563360
1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid
CID 65069711
ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 113222665
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid (CID 167861858) is 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid is CC(C)(C)c1cncc(CN2CCCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid?
The InChIKey is FCNNYLODGVGZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)14-9-13(10-18-11-14)12-19-8-6-4-5-7-15(19)16(20)21/h9-11,15H,4-8,12H2,1-3H3,(H,20,21).
What are the key properties of 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid?
1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid has a molecular weight of 290.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 167861858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).