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

C12H22N2O3 — CID 55155029

IUPAC3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC1CCN(C)C1
InChIInChI=1S/C12H22N2O3/c1-9(6-12(16)17)5-11(15)13-7-10-3-4-14(2)8-10/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyXPECBEFMYUFQEB-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds6

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

3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid (PubChem CID 55155029) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
PubChem CID55155029
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC1CCN(C)C1
InChIInChI=1S/C12H22N2O3/c1-9(6-12(16)17)5-11(15)13-7-10-3-4-14(2)8-10/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyXPECBEFMYUFQEB-UHFFFAOYSA-N
XLogP0.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-ethylpyrrolidin-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62965394
3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 81070073
N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide
CID 20664945
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
5-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964488
3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 62934562
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid
CID 115164613
(2S)-2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61146973
5-[(1,3-dimethylpiperidin-4-yl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 114504596
4,4,4-trifluoro-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]butanamide
CID 95212961
(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717924
3-cyano-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 115173838

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid (CID 55155029) is 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCC1CCN(C)C1.
What is the InChIKey of 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is XPECBEFMYUFQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(6-12(16)17)5-11(15)13-7-10-3-4-14(2)8-10/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid?
3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 55155029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).