3-(azepan-1-ylmethyl)pentanoic acid

C12H23NO2 — CID 81071515

IUPAC3-(azepan-1-ylmethyl)pentanoic acid
SMILESCCC(CC(=O)O)CN1CCCCCC1
InChIInChI=1S/C12H23NO2/c1-2-11(9-12(14)15)10-13-7-5-3-4-6-8-13/h11H,2-10H2,1H3,(H,14,15)
InChIKeyTWBHRGSWYIVSCP-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.36
Rot. Bonds5

About 3-(azepan-1-ylmethyl)pentanoic acid

3-(azepan-1-ylmethyl)pentanoic acid (PubChem CID 81071515) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)pentanoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)pentanoic acid
PubChem CID81071515
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-(azepan-1-ylmethyl)pentanoic acid
SMILESCCC(CC(=O)O)CN1CCCCCC1
InChIInChI=1S/C12H23NO2/c1-2-11(9-12(14)15)10-13-7-5-3-4-6-8-13/h11H,2-10H2,1H3,(H,14,15)
InChIKeyTWBHRGSWYIVSCP-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

3-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81067259
4-(azepan-1-yl)-3-hydroxybutanoic acid
CID 82774888
1-[2-(nitrosomethyl)butyl]pyrrolidine
CID 89378111
3-[(2-oxo-1,3-oxazinan-3-yl)methyl]pentanoic acid
CID 81073507
3-hydroxy-4-(1-piperidin-1-ylpropan-2-ylamino)butanoic acid
CID 103247695
1-(azonan-1-yl)butan-2-ol
CID 130671766
3-ethyl-5,5-dihydroxypentanoic acid
CID 87920212
4-(4-methylpiperazin-1-yl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 22467106
3-(azocan-1-yl)-2-hydroxypropanoic acid
CID 130593606
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
2-ethoxy-3-piperidin-1-ylpropanoic acid
CID 63068223
2-[4-(2-ethylbutyl)piperazin-1-yl]propanoic acid
CID 65062556

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)pentanoic acid?
The IUPAC name of 3-(azepan-1-ylmethyl)pentanoic acid (CID 81071515) is 3-(azepan-1-ylmethyl)pentanoic acid.
What is the SMILES notation for 3-(azepan-1-ylmethyl)pentanoic acid?
The canonical SMILES for 3-(azepan-1-ylmethyl)pentanoic acid is CCC(CC(=O)O)CN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylmethyl)pentanoic acid?
The InChIKey is TWBHRGSWYIVSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-11(9-12(14)15)10-13-7-5-3-4-6-8-13/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 3-(azepan-1-ylmethyl)pentanoic acid?
3-(azepan-1-ylmethyl)pentanoic 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 3-(azepan-1-ylmethyl)pentanoic acid is sourced from PubChem (CID 81071515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).