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

C13H14N2O3 — CID 117367740

IUPAC5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nc2cc(C3CC(C(=O)O)CN3)ccc2o1
InChIInChI=1S/C13H14N2O3/c1-7-15-11-4-8(2-3-12(11)18-7)10-5-9(6-14-10)13(16)17/h2-4,9-10,14H,5-6H2,1H3,(H,16,17)
InChIKeyPICXLFQDKBPADI-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.87
Rot. Bonds2

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

5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117367740) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117367740
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nc2cc(C3CC(C(=O)O)CN3)ccc2o1
InChIInChI=1S/C13H14N2O3/c1-7-15-11-4-8(2-3-12(11)18-7)10-5-9(6-14-10)13(16)17/h2-4,9-10,14H,5-6H2,1H3,(H,16,17)
InChIKeyPICXLFQDKBPADI-UHFFFAOYSA-N
XLogP1.87
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzoxazole
CID 175627696
5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117409839
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid
CID 117357640
5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117436094
5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463493
2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927069
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-(5-methylfuran-2-yl)pyrrolidine-3-carboxylic acid
CID 112546391
5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117490932
2-(2-oxochromen-7-yl)piperidine-4-carboxylic acid
CID 175895947

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid (CID 117367740) is 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid is Cc1nc2cc(C3CC(C(=O)O)CN3)ccc2o1.
What is the InChIKey of 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is PICXLFQDKBPADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-15-11-4-8(2-3-12(11)18-7)10-5-9(6-14-10)13(16)17/h2-4,9-10,14H,5-6H2,1H3,(H,16,17).
What are the key properties of 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid?
5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117367740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).