3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C17H18N2O4 — CID 120529412

IUPAC3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C(=O)N2CCC(C)(C(=O)O)C2)c(-c2ccccc2)o1
InChIInChI=1S/C17H18N2O4/c1-11-18-13(14(23-11)12-6-4-3-5-7-12)15(20)19-9-8-17(2,10-19)16(21)22/h3-7H,8-10H2,1-2H3,(H,21,22)
InChIKeyRYKQSDPNQMQAQL-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.59
Rot. Bonds3

About 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120529412) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120529412
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C(=O)N2CCC(C)(C(=O)O)C2)c(-c2ccccc2)o1
InChIInChI=1S/C17H18N2O4/c1-11-18-13(14(23-11)12-6-4-3-5-7-12)15(20)19-9-8-17(2,10-19)16(21)22/h3-7H,8-10H2,1-2H3,(H,21,22)
InChIKeyRYKQSDPNQMQAQL-UHFFFAOYSA-N
XLogP2.59
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 120529412) is 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nc(C(=O)N2CCC(C)(C(=O)O)C2)c(-c2ccccc2)o1.
What is the InChIKey of 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RYKQSDPNQMQAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-18-13(14(23-11)12-6-4-3-5-7-12)15(20)19-9-8-17(2,10-19)16(21)22/h3-7H,8-10H2,1-2H3,(H,21,22).
What are the key properties of 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).