2-(azepan-1-yl)-2,4-dimethylpentanoic acid

C13H25NO2 — CID 61057943

IUPAC2-(azepan-1-yl)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(C(=O)O)N1CCCCCC1
InChIInChI=1S/C13H25NO2/c1-11(2)10-13(3,12(15)16)14-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyRRUNHAYRJRBMCL-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds4

About 2-(azepan-1-yl)-2,4-dimethylpentanoic acid

2-(azepan-1-yl)-2,4-dimethylpentanoic acid (PubChem CID 61057943) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2,4-dimethylpentanoic acid
PubChem CID61057943
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(azepan-1-yl)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(C(=O)O)N1CCCCCC1
InChIInChI=1S/C13H25NO2/c1-11(2)10-13(3,12(15)16)14-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyRRUNHAYRJRBMCL-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethyl-2-(3-methylpyrrolidin-1-yl)pentanoic acid
CID 82238573
2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid
CID 62535285
3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 114866800
2,5-dimethyl-5-piperidin-1-ylheptan-4-one
CID 79064976
4-methyl-2-phenyl-2-piperidin-1-ylpentanoic acid
CID 43803766
2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931
2-(aziridin-1-yl)-3-hydroxy-2-methylpropanoic acid
CID 150543821
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
2-(3,5-dioxomorpholin-4-yl)-2,4-dimethylpentanoic acid
CID 114993888
2-(azocan-1-yl)-2-ethylbutanoic acid
CID 82238451
ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
CID 54890908
4-methyl-4-piperidin-1-ylhexan-3-one
CID 79069360

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2,4-dimethylpentanoic acid?
The IUPAC name of 2-(azepan-1-yl)-2,4-dimethylpentanoic acid (CID 61057943) is 2-(azepan-1-yl)-2,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2,4-dimethylpentanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-2,4-dimethylpentanoic acid is CC(C)CC(C)(C(=O)O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2,4-dimethylpentanoic acid?
The InChIKey is RRUNHAYRJRBMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(2)10-13(3,12(15)16)14-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-(azepan-1-yl)-2,4-dimethylpentanoic acid?
2-(azepan-1-yl)-2,4-dimethylpentanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 61057943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).