5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid

C13H14N2O4 — CID 117409839

IUPAC5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCn1c(=O)oc2ccc(C3CC(C(=O)O)CN3)cc21
InChIInChI=1S/C13H14N2O4/c1-15-10-5-7(2-3-11(10)19-13(15)18)9-4-8(6-14-9)12(16)17/h2-3,5,8-9,14H,4,6H2,1H3,(H,16,17)
InChIKeyRIBMWNLVARCNDM-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.87
Rot. Bonds2

About 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid

5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117409839) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117409839
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCn1c(=O)oc2ccc(C3CC(C(=O)O)CN3)cc21
InChIInChI=1S/C13H14N2O4/c1-15-10-5-7(2-3-11(10)19-13(15)18)9-4-8(6-14-9)12(16)17/h2-3,5,8-9,14H,4,6H2,1H3,(H,16,17)
InChIKeyRIBMWNLVARCNDM-UHFFFAOYSA-N
XLogP0.87
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one
CID 116822041
5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117367740
5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxylic acid
CID 117469023
5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117405334
5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117436094
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117464706
5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116960
5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463493
5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid
CID 117381126

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid (CID 117409839) is 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid is Cn1c(=O)oc2ccc(C3CC(C(=O)O)CN3)cc21.
What is the InChIKey of 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is RIBMWNLVARCNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-15-10-5-7(2-3-11(10)19-13(15)18)9-4-8(6-14-9)12(16)17/h2-3,5,8-9,14H,4,6H2,1H3,(H,16,17).
What are the key properties of 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid?
5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117409839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).