2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid

C12H22N2O3 — CID 115186041

IUPAC2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)CC1CCN(C)C1
InChIInChI=1S/C12H22N2O3/c1-4-10(12(16)17)11(15)14(3)8-9-5-6-13(2)7-9/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyYAZIAWNYLLLKOZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.51
Rot. Bonds5

About 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid

2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid (PubChem CID 115186041) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid
PubChem CID115186041
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)CC1CCN(C)C1
InChIInChI=1S/C12H22N2O3/c1-4-10(12(16)17)11(15)14(3)8-9-5-6-13(2)7-9/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyYAZIAWNYLLLKOZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide
CID 55172014
(2R)-2-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 78928409
3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 115164653
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275109
(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275285
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63373062
2-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylpropanamide
CID 63273982
2-amino-N,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]pentanamide
CID 119855609
methyl N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamate
CID 115612489
2-(dimethylamino)-2-hydroxy-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 170730006
1-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 63275214

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid?
The IUPAC name of 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid (CID 115186041) is 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid.
What is the SMILES notation for 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid?
The canonical SMILES for 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid is CCC(C(=O)O)C(=O)N(C)CC1CCN(C)C1.
What is the InChIKey of 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid?
The InChIKey is YAZIAWNYLLLKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-10(12(16)17)11(15)14(3)8-9-5-6-13(2)7-9/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid?
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic 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 2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid is sourced from PubChem (CID 115186041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).