2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid

C13H25NO2 — CID 117242461

IUPAC2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(CN1CCCCCC1)C(=O)O
InChIInChI=1S/C13H25NO2/c1-13(2,3)11(12(15)16)10-14-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyTTXDKIFQTASBTG-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid

2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid (PubChem CID 117242461) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid
PubChem CID117242461
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(CN1CCCCCC1)C(=O)O
InChIInChI=1S/C13H25NO2/c1-13(2,3)11(12(15)16)10-14-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyTTXDKIFQTASBTG-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoic acid
CID 107474872
3-(azocan-1-yl)-2-hydroxypropanoic acid
CID 130593606
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
N-[(2S)-3,3-dimethyl-1-piperidin-1-ylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 10540713
2-ethoxy-3-piperidin-1-ylpropanoic acid
CID 63068223
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
CID 80995891
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 82323085
2-amino-3,3-dimethyl-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 76893128
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid
CID 114898104
methyl 4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoate
CID 117242052
3-(azepan-1-ylmethyl)pentanoic acid
CID 81071515

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid (CID 117242461) is 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(CN1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid?
The InChIKey is TTXDKIFQTASBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,3)11(12(15)16)10-14-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid?
2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 117242461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).