4-ethylazepane-1,4-dicarboxylic acid

C10H17NO4 — CID 123426716

IUPAC4-ethylazepane-1,4-dicarboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)O)CC1
InChIInChI=1S/C10H17NO4/c1-2-10(8(12)13)4-3-6-11(7-5-10)9(14)15/h2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyUSEBAJXFUUIMBG-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.63
Rot. Bonds2

About 4-ethylazepane-1,4-dicarboxylic acid

4-ethylazepane-1,4-dicarboxylic acid (PubChem CID 123426716) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-ethylazepane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-ethylazepane-1,4-dicarboxylic acid
PubChem CID123426716
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name4-ethylazepane-1,4-dicarboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)O)CC1
InChIInChI=1S/C10H17NO4/c1-2-10(8(12)13)4-3-6-11(7-5-10)9(14)15/h2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyUSEBAJXFUUIMBG-UHFFFAOYSA-N
XLogP1.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
4-ethyl-1-(1,4-oxazepane-4-carbonyl)piperidine-4-carboxylic acid
CID 63127462
1-[2-(azetidin-1-yl)-2-oxoethyl]-4-ethylpiperidine-4-carboxylic acid
CID 55176425
4-ethyl-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 63126334
3-ethyl-1-methoxycarbonylpiperidine-3-carboxylic acid
CID 63135585
4-(chloromethyl)piperidine-1,4-dicarboxylic acid
CID 123497269
(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 95017438
4-ethyl-1-[(1-methylcyclopentyl)carbamoyl]piperidine-4-carboxylic acid
CID 64687060
4-propyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 63126397
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 63138089
4-ethyl-1-[methyl(pentan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 63126538

Frequently Asked Questions

What is the IUPAC name of 4-ethylazepane-1,4-dicarboxylic acid?
The IUPAC name of 4-ethylazepane-1,4-dicarboxylic acid (CID 123426716) is 4-ethylazepane-1,4-dicarboxylic acid.
What is the SMILES notation for 4-ethylazepane-1,4-dicarboxylic acid?
The canonical SMILES for 4-ethylazepane-1,4-dicarboxylic acid is CCC1(C(=O)O)CCCN(C(=O)O)CC1.
What is the InChIKey of 4-ethylazepane-1,4-dicarboxylic acid?
The InChIKey is USEBAJXFUUIMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-2-10(8(12)13)4-3-6-11(7-5-10)9(14)15/h2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-ethylazepane-1,4-dicarboxylic acid?
4-ethylazepane-1,4-dicarboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylazepane-1,4-dicarboxylic acid is sourced from PubChem (CID 123426716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).