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

C13H25N3O3 — CID 115428664

IUPAC2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
SMILESCN1CCCC(CNC(=O)NCC(C)(C)C(=O)O)C1
InChIInChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-15-12(19)14-7-10-5-4-6-16(3)8-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyFKTRTGGMDWBGNH-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.74
Rot. Bonds5

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

2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 115428664) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID115428664
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
SMILESCN1CCCC(CNC(=O)NCC(C)(C)C(=O)O)C1
InChIInChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-15-12(19)14-7-10-5-4-6-16(3)8-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyFKTRTGGMDWBGNH-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428663
2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
CID 113308220
2-methyl-2-[(1-methylpiperidin-3-yl)methylamino]propanoic acid
CID 114999324
1-[(1-methylpiperidin-3-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162898
2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 114144666
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 113308333
(2S)-4-hydroxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]butanoic acid
CID 107827202
1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035175
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
4-amino-3,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 115157360
2,2-difluoro-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 103515649

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid (CID 115428664) is 2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid is CN1CCCC(CNC(=O)NCC(C)(C)C(=O)O)C1.
What is the InChIKey of 2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is FKTRTGGMDWBGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-15-12(19)14-7-10-5-4-6-16(3)8-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid?
2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.74, 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-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 115428664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).