2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid

C13H25N3O3 — CID 81474668

IUPAC2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H25N3O3/c1-6-10(12(17)18)15(5)13(19)16-7-9(2)11(8-16)14(3)4/h9-11H,6-8H2,1-5H3,(H,17,18)
InChIKeyBDIRSTRAYDCVPO-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.78
Rot. Bonds4

About 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid

2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid (PubChem CID 81474668) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid
PubChem CID81474668
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H25N3O3/c1-6-10(12(17)18)15(5)13(19)16-7-9(2)11(8-16)14(3)4/h9-11H,6-8H2,1-5H3,(H,17,18)
InChIKeyBDIRSTRAYDCVPO-UHFFFAOYSA-N
XLogP0.78
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid (CID 81474668) is 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)N1CC(C)C(N(C)C)C1.
What is the InChIKey of 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid?
The InChIKey is BDIRSTRAYDCVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-6-10(12(17)18)15(5)13(19)16-7-9(2)11(8-16)14(3)4/h9-11H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid?
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 81474668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).