3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid

C11H20N2O3 — CID 61187859

IUPAC3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-11(2,3)8(9(14)15)12-10(16)13-6-4-5-7-13/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyAIYFWVGDJCXART-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.29
Rot. Bonds2

About 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid

3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid (PubChem CID 61187859) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
PubChem CID61187859
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-11(2,3)8(9(14)15)12-10(16)13-6-4-5-7-13/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyAIYFWVGDJCXART-UHFFFAOYSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
CID 62967808
2-(8-azaspiro[4.5]decane-8-carbonylamino)-3,3-dimethylbutanoic acid
CID 63162376
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 62931543
3,3-dimethyl-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61440254
(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61442803
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61403898
(2R)-3,3-dimethyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103928011
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927647
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927826
3,3-dimethyl-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408608

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid (CID 61187859) is 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid is CC(C)(C)C(NC(=O)N1CCCC1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid?
The InChIKey is AIYFWVGDJCXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)8(9(14)15)12-10(16)13-6-4-5-7-13/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid?
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid is sourced from PubChem (CID 61187859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).