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

C12H23N3O3 — CID 81475356

IUPAC4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCC1CN(C(=O)NCCCC(=O)O)CC1N(C)C
InChIInChI=1S/C12H23N3O3/c1-9-7-15(8-10(9)14(2)3)12(18)13-6-4-5-11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyQMZSCKVUSGNIDU-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.44
Rot. Bonds5

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

4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 81475356) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID81475356
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCC1CN(C(=O)NCCCC(=O)O)CC1N(C)C
InChIInChI=1S/C12H23N3O3/c1-9-7-15(8-10(9)14(2)3)12(18)13-6-4-5-11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyQMZSCKVUSGNIDU-UHFFFAOYSA-N
XLogP0.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dimethylmorpholine-4-carbonyl)amino]butanoic acid
CID 61187052
3-(dimethylamino)-N,4-dimethylpyrrolidine-1-carboxamide
CID 115690689
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 81474906
3-[cyclopropyl-[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]propanoic acid
CID 81474450
2-[[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81463935
6-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]hexanoic acid
CID 114679485
4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid
CID 114196661
2-[1-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]acetic acid
CID 81475038
(2S)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]hexanoic acid
CID 107146370
4-[[3-(2-ethoxyethoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022923
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid
CID 66372266
6-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-4,4-dimethylhexanoic acid
CID 79180887

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid (CID 81475356) is 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid is CC1CN(C(=O)NCCCC(=O)O)CC1N(C)C.
What is the InChIKey of 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is QMZSCKVUSGNIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9-7-15(8-10(9)14(2)3)12(18)13-6-4-5-11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 81475356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).