4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid

C12H24N2O2 — CID 116908186

IUPAC4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid
SMILESCC(CC(=O)O)C(C1CCN(C)C1)N(C)C
InChIInChI=1S/C12H24N2O2/c1-9(7-11(15)16)12(13(2)3)10-5-6-14(4)8-10/h9-10,12H,5-8H2,1-4H3,(H,15,16)
InChIKeySFVRYGUUCOYWFF-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.98
Rot. Bonds5

About 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid

4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid (PubChem CID 116908186) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid
PubChem CID116908186
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid
SMILESCC(CC(=O)O)C(C1CCN(C)C1)N(C)C
InChIInChI=1S/C12H24N2O2/c1-9(7-11(15)16)12(13(2)3)10-5-6-14(4)8-10/h9-10,12H,5-8H2,1-4H3,(H,15,16)
InChIKeySFVRYGUUCOYWFF-UHFFFAOYSA-N
XLogP0.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid
CID 116911919
methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
CID 116913656
4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butan-2-one
CID 116910588
3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
CID 116953519
3-fluoro-3-(1-methylpiperidin-4-yl)propanoic acid
CID 83856314
3-amino-N,N-dimethyl-3-(1-methylpyrrolidin-3-yl)propanamide
CID 116850366
3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 115164653
2-(dimethylamino)-2-(1-methylpyrrolidin-3-yl)ethanol
CID 116857325
3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid
CID 115164651
3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid
CID 115241889
1-methyl-3-propan-2-ylpyrrolidine
CID 21355395
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid?
The IUPAC name of 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid (CID 116908186) is 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid is CC(CC(=O)O)C(C1CCN(C)C1)N(C)C.
What is the InChIKey of 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid?
The InChIKey is SFVRYGUUCOYWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(7-11(15)16)12(13(2)3)10-5-6-14(4)8-10/h9-10,12H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid?
4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid has a molecular weight of 228.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid is sourced from PubChem (CID 116908186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).