5-(azepan-1-yl)-2-methylpentanoic acid

C12H23NO2 — CID 104686956

IUPAC5-(azepan-1-yl)-2-methylpentanoic acid
SMILESCC(CCCN1CCCCCC1)C(=O)O
InChIInChI=1S/C12H23NO2/c1-11(12(14)15)7-6-10-13-8-4-2-3-5-9-13/h11H,2-10H2,1H3,(H,14,15)
InChIKeyLOIGIHMDVQADRN-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.36
Rot. Bonds5

About 5-(azepan-1-yl)-2-methylpentanoic acid

5-(azepan-1-yl)-2-methylpentanoic acid (PubChem CID 104686956) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-methylpentanoic acid
PubChem CID104686956
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5-(azepan-1-yl)-2-methylpentanoic acid
SMILESCC(CCCN1CCCCCC1)C(=O)O
InChIInChI=1S/C12H23NO2/c1-11(12(14)15)7-6-10-13-8-4-2-3-5-9-13/h11H,2-10H2,1H3,(H,14,15)
InChIKeyLOIGIHMDVQADRN-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
2-methyl-5-morpholin-4-ylpentanoic acid
CID 20751269
2-methyl-6-(3-pyrrolidin-1-ylpropylamino)heptanoic acid
CID 65289087
2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
CID 104686613
2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
CID 64916286
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 82323085
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63030294
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
2-(3-piperidin-1-ylpropylamino)propanoic acid
CID 66172280
5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid
CID 116814539
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid
CID 163404232

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-methylpentanoic acid?
The IUPAC name of 5-(azepan-1-yl)-2-methylpentanoic acid (CID 104686956) is 5-(azepan-1-yl)-2-methylpentanoic acid.
What is the SMILES notation for 5-(azepan-1-yl)-2-methylpentanoic acid?
The canonical SMILES for 5-(azepan-1-yl)-2-methylpentanoic acid is CC(CCCN1CCCCCC1)C(=O)O.
What is the InChIKey of 5-(azepan-1-yl)-2-methylpentanoic acid?
The InChIKey is LOIGIHMDVQADRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(12(14)15)7-6-10-13-8-4-2-3-5-9-13/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 5-(azepan-1-yl)-2-methylpentanoic acid?
5-(azepan-1-yl)-2-methylpentanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-methylpentanoic acid is sourced from PubChem (CID 104686956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).