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

C12H23N3O3 — CID 81070073

IUPAC3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
SMILESCC(CNC(=O)NCC1CCN(C)C1)CC(=O)O
InChIInChI=1S/C12H23N3O3/c1-9(5-11(16)17)6-13-12(18)14-7-10-3-4-15(2)8-10/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyIXLULDJQBWXWGO-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.35
Rot. Bonds6

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

3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 81070073) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID81070073
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
SMILESCC(CNC(=O)NCC1CCN(C)C1)CC(=O)O
InChIInChI=1S/C12H23N3O3/c1-9(5-11(16)17)6-13-12(18)14-7-10-3-4-15(2)8-10/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyIXLULDJQBWXWGO-UHFFFAOYSA-N
XLogP0.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 55155029
(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717924
7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
CID 61206222
5-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 82014093
3-methyl-4-[(1-methylpiperidin-3-yl)amino]butanoic acid
CID 115219774
4-[(3-aminopyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81069884
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid
CID 115164613
5-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964488
(2S)-2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61146973
2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 114144666
1-cyclopentyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 110749371
3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 81069421

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid (CID 81070073) is 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid is CC(CNC(=O)NCC1CCN(C)C1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is IXLULDJQBWXWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9(5-11(16)17)6-13-12(18)14-7-10-3-4-15(2)8-10/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid?
3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 81070073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).