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

C11H23N3O2 — CID 116911919

IUPAC3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid
SMILESCN1CCC(C(C(N)CC(=O)O)N(C)C)C1
InChIInChI=1S/C11H23N3O2/c1-13(2)11(9(12)6-10(15)16)8-4-5-14(3)7-8/h8-9,11H,4-7,12H2,1-3H3,(H,15,16)
InChIKeyKTGIAQWAJGCQJC-UHFFFAOYSA-N
MW229.32 g/mol
LogP-0.33
Rot. Bonds5

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

3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid (PubChem CID 116911919) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid
PubChem CID116911919
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid
SMILESCN1CCC(C(C(N)CC(=O)O)N(C)C)C1
InChIInChI=1S/C11H23N3O2/c1-13(2)11(9(12)6-10(15)16)8-4-5-14(3)7-8/h8-9,11H,4-7,12H2,1-3H3,(H,15,16)
InChIKeyKTGIAQWAJGCQJC-UHFFFAOYSA-N
XLogP-0.33
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylamino)-3-methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid
CID 116908186
3-amino-N,N-dimethyl-3-(1-methylpyrrolidin-3-yl)propanamide
CID 116850366
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-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600
3-fluoro-3-(1-methylpiperidin-4-yl)propanoic acid
CID 83856314
3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid
CID 115241889
3-amino-N-methyl-3-(1-methylpyrrolidin-3-yl)propanamide
CID 116850731
2-(dimethylamino)-2-(1-methylpyrrolidin-3-yl)ethanol
CID 116857325
methyl 2-[dimethylamino-(1-methylpiperidin-4-yl)methyl]butanoate
CID 116913623
3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 115164653
3-amino-6-cyclopropyl-4-ethylhexanoic acid
CID 69268127

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid?
The IUPAC name of 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid (CID 116911919) is 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid?
The canonical SMILES for 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid is CN1CCC(C(C(N)CC(=O)O)N(C)C)C1.
What is the InChIKey of 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid?
The InChIKey is KTGIAQWAJGCQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-13(2)11(9(12)6-10(15)16)8-4-5-14(3)7-8/h8-9,11H,4-7,12H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid?
3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid has a molecular weight of 229.32 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(dimethylamino)-4-(1-methylpyrrolidin-3-yl)butanoic acid is sourced from PubChem (CID 116911919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).