2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C13H25N3O3 — CID 114505291

IUPAC2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC1CN(C)CCC1NC(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-9-8-15(4)7-6-10(9)14-12(19)16(5)13(2,3)11(17)18/h9-10H,6-8H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyICGVOTJWIDIPFS-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds3

About 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid

2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 114505291) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID114505291
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC1CN(C)CCC1NC(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-9-8-15(4)7-6-10(9)14-12(19)16(5)13(2,3)11(17)18/h9-10H,6-8H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyICGVOTJWIDIPFS-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 114505225
3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 114505374
2-(tert-butylamino)-N-(1,3-dimethylpiperidin-4-yl)acetamide
CID 113228751
N-(1,3-dimethylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 115598650
(2R)-1-[(1,3-dimethylpiperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104931163
2-methyl-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propanoic acid
CID 115128042
2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide
CID 114504046
3-[(1,3-dimethylpiperidin-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114505769
4-[(1,3-dimethylpiperidin-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 114505373
2-methyl-2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 62820953
1-[(1,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 114505369
(2S)-2-amino-N-(1,3-dimethylpiperidin-4-yl)butanamide
CID 103814191

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 114505291) is 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CC1CN(C)CCC1NC(=O)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ICGVOTJWIDIPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9-8-15(4)7-6-10(9)14-12(19)16(5)13(2,3)11(17)18/h9-10H,6-8H2,1-5H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114505291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).