(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid

C17H20N4O4 — CID 21311427

IUPAC(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H20N4O4/c1-10(2)14(16(23)20-9-5-8-13(20)17(24)25)21-15(22)11-6-3-4-7-12(11)18-19-21/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3,(H,24,25)/t13-,14-/m1/s1
InChIKeyOGPZADOGPXWSND-ZIAGYGMSSA-N
MW344.37 g/mol
LogP1.06
Rot. Bonds4

About (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 21311427) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID21311427
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H20N4O4/c1-10(2)14(16(23)20-9-5-8-13(20)17(24)25)21-15(22)11-6-3-4-7-12(11)18-19-21/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3,(H,24,25)/t13-,14-/m1/s1
InChIKeyOGPZADOGPXWSND-ZIAGYGMSSA-N
XLogP1.06
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 51427997
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4901141
(2R)-1-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 39377779
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16675558
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid (CID 21311427) is (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)O)n1nnc2ccccc2c1=O.
What is the InChIKey of (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OGPZADOGPXWSND-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10(2)14(16(23)20-9-5-8-13(20)17(24)25)21-15(22)11-6-3-4-7-12(11)18-19-21/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3,(H,24,25)/t13-,14-/m1/s1.
What are the key properties of (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21311427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).