1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid

C15H27N3O3 — CID 83018778

IUPAC1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid
SMILESCC1CCCC(C)N1NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H27N3O3/c1-11-7-6-8-12(2)18(11)16-15(21)17-10-5-3-4-9-13(17)14(19)20/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyWJOMMWPLUAWBQK-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.20
Rot. Bonds2

About 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid

1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 83018778) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid
PubChem CID83018778
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid
SMILESCC1CCCC(C)N1NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H27N3O3/c1-11-7-6-8-12(2)18(11)16-15(21)17-10-5-3-4-9-13(17)14(19)20/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyWJOMMWPLUAWBQK-UHFFFAOYSA-N
XLogP2.20
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid (CID 83018778) is 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid is CC1CCCC(C)N1NC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is WJOMMWPLUAWBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-11-7-6-8-12(2)18(11)16-15(21)17-10-5-3-4-9-13(17)14(19)20/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid?
1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 83018778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).