5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

C11H16N4O3 — CID 83193195

IUPAC5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1ncnc1CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H16N4O3/c1-7(2)15-9(12-6-13-15)5-14-4-8(11(17)18)3-10(14)16/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyGOHJOVGBRPSEFQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.29
Rot. Bonds4

About 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 83193195) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID83193195
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1ncnc1CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H16N4O3/c1-7(2)15-9(12-6-13-15)5-14-4-8(11(17)18)3-10(14)16/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyGOHJOVGBRPSEFQ-UHFFFAOYSA-N
XLogP0.29
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81009190
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
(3S)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95138021
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106033262
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 124890574
1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691160
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83193193

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 83193195) is 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid is CC(C)n1ncnc1CN1CC(C(=O)O)CC1=O.
What is the InChIKey of 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GOHJOVGBRPSEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7(2)15-9(12-6-13-15)5-14-4-8(11(17)18)3-10(14)16/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83193195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).