1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid

C15H22N2O3 — CID 106390557

IUPAC1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCCn1cccc1
InChIInChI=1S/C15H22N2O3/c18-13(16-8-11-17-9-4-5-10-17)12-15(14(19)20)6-2-1-3-7-15/h4-5,9-10H,1-3,6-8,11-12H2,(H,16,18)(H,19,20)
InChIKeyVODGTYBPVFYWFB-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.03
Rot. Bonds6

About 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid

1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 106390557) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid
PubChem CID106390557
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCCn1cccc1
InChIInChI=1S/C15H22N2O3/c18-13(16-8-11-17-9-4-5-10-17)12-15(14(19)20)6-2-1-3-7-15/h4-5,9-10H,1-3,6-8,11-12H2,(H,16,18)(H,19,20)
InChIKeyVODGTYBPVFYWFB-UHFFFAOYSA-N
XLogP2.03
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid (CID 106390557) is 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)NCCn1cccc1.
What is the InChIKey of 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is VODGTYBPVFYWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-13(16-8-11-17-9-4-5-10-17)12-15(14(19)20)6-2-1-3-7-15/h4-5,9-10H,1-3,6-8,11-12H2,(H,16,18)(H,19,20).
What are the key properties of 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2-pyrrol-1-ylethylamino)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106390557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).