3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid

C12H22N2O3 — CID 115164653

IUPAC3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)CC1CCN(C)C1
InChIInChI=1S/C12H22N2O3/c1-9(6-11(15)16)12(17)14(3)8-10-4-5-13(2)7-10/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyFGTAPKIVRXGCSO-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.51
Rot. Bonds5

About 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid

3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid (PubChem CID 115164653) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
PubChem CID115164653
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)CC1CCN(C)C1
InChIInChI=1S/C12H22N2O3/c1-9(6-11(15)16)12(17)14(3)8-10-4-5-13(2)7-10/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyFGTAPKIVRXGCSO-UHFFFAOYSA-N
XLogP0.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid
CID 115164651
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600
(2R)-2-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 78928409
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid
CID 115186041
(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 63274978
3-[[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81069894
2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]acetic acid
CID 96639224
2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide
CID 55172014
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275109
(2R)-5-amino-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107830868
(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275285
2-(3-aminocyclohexyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 106592896

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid (CID 115164653) is 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid is CC(CC(=O)O)C(=O)N(C)CC1CCN(C)C1.
What is the InChIKey of 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is FGTAPKIVRXGCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(6-11(15)16)12(17)14(3)8-10-4-5-13(2)7-10/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 115164653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).