5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid

C15H18N2O4 — CID 117469023

IUPAC5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid
SMILESCC1Oc2ccc(C3CC(C(=O)O)CN3)cc2N(C)C1=O
InChIInChI=1S/C15H18N2O4/c1-8-14(18)17(2)12-6-9(3-4-13(12)21-8)11-5-10(7-16-11)15(19)20/h3-4,6,8,10-11,16H,5,7H2,1-2H3,(H,19,20)
InChIKeyCRWOLOSLDSQUBO-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.17
Rot. Bonds2

About 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid

5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117469023) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid
PubChem CID117469023
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid
SMILESCC1Oc2ccc(C3CC(C(=O)O)CN3)cc2N(C)C1=O
InChIInChI=1S/C15H18N2O4/c1-8-14(18)17(2)12-6-9(3-4-13(12)21-8)11-5-10(7-16-11)15(19)20/h3-4,6,8,10-11,16H,5,7H2,1-2H3,(H,19,20)
InChIKeyCRWOLOSLDSQUBO-UHFFFAOYSA-N
XLogP1.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid (CID 117469023) is 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid is CC1Oc2ccc(C3CC(C(=O)O)CN3)cc2N(C)C1=O.
What is the InChIKey of 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is CRWOLOSLDSQUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-8-14(18)17(2)12-6-9(3-4-13(12)21-8)11-5-10(7-16-11)15(19)20/h3-4,6,8,10-11,16H,5,7H2,1-2H3,(H,19,20).
What are the key properties of 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid?
5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117469023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).