4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid

C12H21N3O4 — CID 62889344

IUPAC4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCN(C)CC1CCCN1C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C12H21N3O4/c1-14(2)8-9-4-3-7-15(9)12(19)13-10(16)5-6-11(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,13,16,19)
InChIKeyHKTKABCAZQYBMB-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.11
Rot. Bonds5

About 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid

4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 62889344) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid
PubChem CID62889344
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCN(C)CC1CCCN1C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C12H21N3O4/c1-14(2)8-9-4-3-7-15(9)12(19)13-10(16)5-6-11(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,13,16,19)
InChIKeyHKTKABCAZQYBMB-UHFFFAOYSA-N
XLogP0.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 54885988
4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
CID 76975859
2-[(dimethylamino)methyl]pyrrolidine-1-carbohydrazide
CID 62887688
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 62888059
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2-methylpropanoic acid
CID 55128241
3-cyclopropyl-3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 82003478
(2R)-2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3-hydroxypropanoic acid
CID 80757005
6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid
CID 104690464
3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 115428765
(2S)-2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3-hydroxypropanoic acid
CID 62889558
3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 63043931
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-hydroxybutanoic acid
CID 55128193

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid (CID 62889344) is 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid is CN(C)CC1CCCN1C(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is HKTKABCAZQYBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-14(2)8-9-4-3-7-15(9)12(19)13-10(16)5-6-11(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,13,16,19).
What are the key properties of 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid?
4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 62889344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).