3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid

C13H25N3O3 — CID 115428765

IUPAC3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCN(C)CC1CCCN1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-14-12(19)16-7-5-6-10(16)8-15(3)4/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyVBHBEFOQYKHUSH-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds5

About 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 115428765) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID115428765
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCN(C)CC1CCCN1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-14-12(19)16-7-5-6-10(16)8-15(3)4/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyVBHBEFOQYKHUSH-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2-methylpropanoic acid
CID 55128241
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788868
2-[(dimethylamino)methyl]pyrrolidine-1-carbohydrazide
CID 62887688
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 62887648
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 62888059
3-cyclopropyl-3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 82003478
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 63090742
4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid
CID 62889344
4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
CID 76975859
(2S)-2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3-hydroxypropanoic acid
CID 62889558
(2R)-2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3-hydroxypropanoic acid
CID 80757005

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 115428765) is 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid is CN(C)CC1CCCN1C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is VBHBEFOQYKHUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,11(17)18)9-14-12(19)16-7-5-6-10(16)8-15(3)4/h10H,5-9H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).