5-ethyl-1-methylazepane-4-carboxylic acid

C10H19NO2 — CID 84769802

IUPAC5-ethyl-1-methylazepane-4-carboxylic acid
SMILESCCC1CCN(C)CCC1C(=O)O
InChIInChI=1S/C10H19NO2/c1-3-8-4-6-11(2)7-5-9(8)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyZLMKVWLJBCWFDO-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.44
Rot. Bonds2

About 5-ethyl-1-methylazepane-4-carboxylic acid

5-ethyl-1-methylazepane-4-carboxylic acid (PubChem CID 84769802) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 5-ethyl-1-methylazepane-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-methylazepane-4-carboxylic acid
PubChem CID84769802
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name5-ethyl-1-methylazepane-4-carboxylic acid
SMILESCCC1CCN(C)CCC1C(=O)O
InChIInChI=1S/C10H19NO2/c1-3-8-4-6-11(2)7-5-9(8)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyZLMKVWLJBCWFDO-UHFFFAOYSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
3-(2,2-difluoroethyl)-1-methylpiperidine-4-carboxylic acid
CID 115025039
1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
4-(ethylamino)-1-methylpiperidine-3-carboxylic acid
CID 83847043
(4S)-4-ethyl-1-methylpiperidin-3-ol
CID 142979946
5-(cyclopropylamino)-1-methylazepane-4-carboxylic acid
CID 83848967
3-fluoro-1-methylpiperidine-4-carboxylic acid
CID 83854511
(4S)-1,4-dimethyl-5-propylazepane
CID 145369444
(2R,3S)-2-ethyl-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 82406095
hexanoic acid;1-methylpiperidine-4-carboxylic acid
CID 159741110
(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 171400769

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-methylazepane-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-methylazepane-4-carboxylic acid (CID 84769802) is 5-ethyl-1-methylazepane-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-methylazepane-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-methylazepane-4-carboxylic acid is CCC1CCN(C)CCC1C(=O)O.
What is the InChIKey of 5-ethyl-1-methylazepane-4-carboxylic acid?
The InChIKey is ZLMKVWLJBCWFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-8-4-6-11(2)7-5-9(8)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 5-ethyl-1-methylazepane-4-carboxylic acid?
5-ethyl-1-methylazepane-4-carboxylic acid has a molecular weight of 185.27 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methylazepane-4-carboxylic acid is sourced from PubChem (CID 84769802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).