2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid

C14H15NO3 — CID 81358454

IUPAC2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC1(c2nc3ccc(C(=O)O)cc3o2)CCCC1
InChIInChI=1S/C14H15NO3/c1-14(6-2-3-7-14)13-15-10-5-4-9(12(16)17)8-11(10)18-13/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyKLWPFEWYZUULGF-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.36
Rot. Bonds2

About 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid

2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81358454) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81358454
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC1(c2nc3ccc(C(=O)O)cc3o2)CCCC1
InChIInChI=1S/C14H15NO3/c1-14(6-2-3-7-14)13-15-10-5-4-9(12(16)17)8-11(10)18-13/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyKLWPFEWYZUULGF-UHFFFAOYSA-N
XLogP3.36
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid (CID 81358454) is 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid is CC1(c2nc3ccc(C(=O)O)cc3o2)CCCC1.
What is the InChIKey of 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is KLWPFEWYZUULGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(6-2-3-7-14)13-15-10-5-4-9(12(16)17)8-11(10)18-13/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid?
2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81358454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).