3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid

C13H25N3O3 — CID 83019670

IUPAC3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC1CCCC(C)N1NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H25N3O3/c1-9-6-5-7-10(2)16(9)15-12(19)14-13(3,4)8-11(17)18/h9-10H,5-8H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyKBTJXIOUCPJZSX-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.72
Rot. Bonds4

About 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid

3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 83019670) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID83019670
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC1CCCC(C)N1NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H25N3O3/c1-9-6-5-7-10(2)16(9)15-12(19)14-13(3,4)8-11(17)18/h9-10H,5-8H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyKBTJXIOUCPJZSX-UHFFFAOYSA-N
XLogP1.72
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid (CID 83019670) is 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid is CC1CCCC(C)N1NC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is KBTJXIOUCPJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9-6-5-7-10(2)16(9)15-12(19)14-13(3,4)8-11(17)18/h9-10H,5-8H2,1-4H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid?
3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 83019670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).