2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid

C14H15N3O4 — CID 68865001

IUPAC2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid
SMILESCc1ccc2oc(N3CCCC3C(N)=O)nc2c1C(=O)O
InChIInChI=1S/C14H15N3O4/c1-7-4-5-9-11(10(7)13(19)20)16-14(21-9)17-6-2-3-8(17)12(15)18/h4-5,8H,2-3,6H2,1H3,(H2,15,18)(H,19,20)
InChIKeyIXAZDAGGEURHEQ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.29
Rot. Bonds3

About 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid

2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid (PubChem CID 68865001) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid
PubChem CID68865001
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid
SMILESCc1ccc2oc(N3CCCC3C(N)=O)nc2c1C(=O)O
InChIInChI=1S/C14H15N3O4/c1-7-4-5-9-11(10(7)13(19)20)16-14(21-9)17-6-2-3-8(17)12(15)18/h4-5,8H,2-3,6H2,1H3,(H2,15,18)(H,19,20)
InChIKeyIXAZDAGGEURHEQ-UHFFFAOYSA-N
XLogP1.29
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid (CID 68865001) is 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid is Cc1ccc2oc(N3CCCC3C(N)=O)nc2c1C(=O)O.
What is the InChIKey of 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is IXAZDAGGEURHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-7-4-5-9-11(10(7)13(19)20)16-14(21-9)17-6-2-3-8(17)12(15)18/h4-5,8H,2-3,6H2,1H3,(H2,15,18)(H,19,20).
What are the key properties of 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid?
2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 68865001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).