3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid

C13H24N2O3 — CID 62934562

IUPAC3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
SMILESCN1CCC(CNC(=O)CC(C)(C)CC(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-13(2,7-12(17)18)6-11(16)14-8-10-4-5-15(3)9-10/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyWJUAUIZRQKXFSP-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.95
Rot. Bonds6

About 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid

3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid (PubChem CID 62934562) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
PubChem CID62934562
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
SMILESCN1CCC(CNC(=O)CC(C)(C)CC(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-13(2,7-12(17)18)6-11(16)14-8-10-4-5-15(3)9-10/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyWJUAUIZRQKXFSP-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid (CID 62934562) is 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid is CN1CCC(CNC(=O)CC(C)(C)CC(=O)O)C1.
What is the InChIKey of 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is WJUAUIZRQKXFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,7-12(17)18)6-11(16)14-8-10-4-5-15(3)9-10/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid?
3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62934562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).