2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

C15H16N2O3 — CID 166240100

IUPAC2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESCc1cccc(C2CCN(c3nc(C(=O)O)co3)C2)c1
InChIInChI=1S/C15H16N2O3/c1-10-3-2-4-11(7-10)12-5-6-17(8-12)15-16-13(9-20-15)14(18)19/h2-4,7,9,12H,5-6,8H2,1H3,(H,18,19)
InChIKeyDUTJHUZIPRNFRU-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.68
Rot. Bonds3

About 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 166240100) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID166240100
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESCc1cccc(C2CCN(c3nc(C(=O)O)co3)C2)c1
InChIInChI=1S/C15H16N2O3/c1-10-3-2-4-11(7-10)12-5-6-17(8-12)15-16-13(9-20-15)14(18)19/h2-4,7,9,12H,5-6,8H2,1H3,(H,18,19)
InChIKeyDUTJHUZIPRNFRU-UHFFFAOYSA-N
XLogP2.68
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid (CID 166240100) is 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid is Cc1cccc(C2CCN(c3nc(C(=O)O)co3)C2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is DUTJHUZIPRNFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-3-2-4-11(7-10)12-5-6-17(8-12)15-16-13(9-20-15)14(18)19/h2-4,7,9,12H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid?
2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166240100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).