3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid

C12H22N2O3 — CID 65219948

IUPAC3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)C1CCN(C)C1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-8(2)10(12(16)17)6-13-11(15)9-4-5-14(3)7-9/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyQTKNUSBXAKATCI-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.41
Rot. Bonds5

About 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid

3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid (PubChem CID 65219948) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
PubChem CID65219948
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)C1CCN(C)C1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-8(2)10(12(16)17)6-13-11(15)9-4-5-14(3)7-9/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyQTKNUSBXAKATCI-UHFFFAOYSA-N
XLogP0.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 80539207
(2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79010718
3-methyl-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]butanoic acid
CID 115250234
2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220299
2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
CID 65223926
3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid
CID 115250232
3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
CID 79165647
1-methyl-N-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 62656990
3-methyl-2-[[(2-methylcyclopentanecarbonyl)amino]methyl]butanoic acid
CID 107175600
(2R)-2-[(1-methylpyrrolidine-3-carbonyl)amino]pentanoic acid
CID 107562789
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
2-[[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 106670775

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid (CID 65219948) is 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid is CC(C)C(CNC(=O)C1CCN(C)C1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid?
The InChIKey is QTKNUSBXAKATCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)10(12(16)17)6-13-11(15)9-4-5-14(3)7-9/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid?
3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65219948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).