3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid

C13H25N3O3 — CID 64701673

IUPAC3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid
SMILESCN1CCC(CNC(=O)NC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-13(2,8-11(17)18)15-12(19)14-9-10-4-6-16(3)7-5-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyILOARYDYYOFBTH-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.88
Rot. Bonds5

About 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid

3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 64701673) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID64701673
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid
SMILESCN1CCC(CNC(=O)NC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-13(2,8-11(17)18)15-12(19)14-9-10-4-6-16(3)7-5-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyILOARYDYYOFBTH-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

3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 64702434
3-methyl-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 64701683
1-(2-aminoethyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 117234697
3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
CID 80586461
3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 62934562
1-[(1-methylpiperidin-4-yl)methyl]-3-(2-oxoethyl)urea
CID 117234638
2-amino-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide;dihydrochloride
CID 119866874
2-methyl-2-[(1-methylpiperidin-4-yl)methylamino]propanoic acid
CID 114999323
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
CID 64701436
N-[(1-methylpiperidin-4-yl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605397
3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 64701409
2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76992288

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid (CID 64701673) is 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid is CN1CCC(CNC(=O)NC(C)(C)CC(=O)O)CC1.
What is the InChIKey of 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is ILOARYDYYOFBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,8-11(17)18)15-12(19)14-9-10-4-6-16(3)7-5-10/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid?
3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic 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 3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64701673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).