1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

C15H22N2O3 — CID 104691186

IUPAC1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCCC1CCCCCN1C(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-12-7-4-3-5-10-17(12)14(18)11-16-9-6-8-13(16)15(19)20/h6,8-9,12H,2-5,7,10-11H2,1H3,(H,19,20)
InChIKeyKJICVYMXEPQMIY-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.37
Rot. Bonds4

About 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 104691186) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID104691186
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCCC1CCCCCN1C(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-12-7-4-3-5-10-17(12)14(18)11-16-9-6-8-13(16)15(19)20/h6,8-9,12H,2-5,7,10-11H2,1H3,(H,19,20)
InChIKeyKJICVYMXEPQMIY-UHFFFAOYSA-N
XLogP2.37
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325054
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325275
2-[(2S)-2-benzylpyrrolidin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 124838955
1-(2-ethylazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 112695780
1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324531
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 95181599
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
2-(3-benzylsulfonylindol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 43958345
1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 95298452
3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2088423

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 104691186) is 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is CCC1CCCCCN1C(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is KJICVYMXEPQMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-12-7-4-3-5-10-17(12)14(18)11-16-9-6-8-13(16)15(19)20/h6,8-9,12H,2-5,7,10-11H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 104691186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).