2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid

C13H25N3O3 — CID 113308220

IUPAC2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
SMILESCN1CCCCC1CNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-15-12(19)14-8-10-6-4-5-7-16(10)3/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeySJGUIZVFQXHBJT-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.88
Rot. Bonds5

About 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid

2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid (PubChem CID 113308220) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
PubChem CID113308220
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
SMILESCN1CCCCC1CNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-15-12(19)14-8-10-6-4-5-7-16(10)3/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeySJGUIZVFQXHBJT-UHFFFAOYSA-N
XLogP0.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3-trimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 65264201
2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106019819
2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 115428664
2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114137834
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021158
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
2-methyl-2-(methylamino)-N-[(1-methylpiperidin-2-yl)methyl]propanamide
CID 62847121
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841
methyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 116655199
4-methyl-5-[(1-methylpiperidin-2-yl)methylcarbamoylamino]pentanoic acid
CID 82014411
2,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 115428307
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428663

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid (CID 113308220) is 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid is CN1CCCCC1CNC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is SJGUIZVFQXHBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-15-12(19)14-8-10-6-4-5-7-16(10)3/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid?
2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 113308220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).