2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid

C13H22N2O4 — CID 114082415

IUPAC2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC1(C(N)=O)CCN(C(=O)C(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C13H22N2O4/c1-12(2,3)8(10(17)18)9(16)15-6-5-13(4,7-15)11(14)19/h8H,5-7H2,1-4H3,(H2,14,19)(H,17,18)
InChIKeySEMYNWHIAQQIKC-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.46
Rot. Bonds3

About 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid

2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid (PubChem CID 114082415) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid
PubChem CID114082415
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC1(C(N)=O)CCN(C(=O)C(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C13H22N2O4/c1-12(2,3)8(10(17)18)9(16)15-6-5-13(4,7-15)11(14)19/h8H,5-7H2,1-4H3,(H2,14,19)(H,17,18)
InChIKeySEMYNWHIAQQIKC-UHFFFAOYSA-N
XLogP0.46
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid
CID 102745109
2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536501
1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide
CID 114082531
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate
CID 114081822
1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65267054
1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529104
3-methyl-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
CID 114070516
2-(3-aminopiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536813
1-(2-amino-4-methylpentanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144084
tert-butyl N-[1-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)cyclobutyl]-N-methylcarbamate
CID 126822426
1-(3-ethylpyrrolidine-3-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 114081922

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid (CID 114082415) is 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid is CC1(C(N)=O)CCN(C(=O)C(C(=O)O)C(C)(C)C)C1.
What is the InChIKey of 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The InChIKey is SEMYNWHIAQQIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-12(2,3)8(10(17)18)9(16)15-6-5-13(4,7-15)11(14)19/h8H,5-7H2,1-4H3,(H2,14,19)(H,17,18).
What are the key properties of 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid?
2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 114082415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).