3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid

C13H13NO3 — CID 3491383

IUPAC3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
SMILESO=C(O)C1CC2ON=C(c3ccccc3)C2C1
InChIInChI=1S/C13H13NO3/c15-13(16)9-6-10-11(7-9)17-14-12(10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,15,16)
InChIKeyVSFAUFULKMAMRL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.90
Rot. Bonds2

About 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid

3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid (PubChem CID 3491383) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
PubChem CID3491383
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
SMILESO=C(O)C1CC2ON=C(c3ccccc3)C2C1
InChIInChI=1S/C13H13NO3/c15-13(16)9-6-10-11(7-9)17-14-12(10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,15,16)
InChIKeyVSFAUFULKMAMRL-UHFFFAOYSA-N
XLogP1.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid?
The IUPAC name of 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid (CID 3491383) is 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid.
What is the SMILES notation for 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid?
The canonical SMILES for 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid is O=C(O)C1CC2ON=C(c3ccccc3)C2C1.
What is the InChIKey of 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid?
The InChIKey is VSFAUFULKMAMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13(16)9-6-10-11(7-9)17-14-12(10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,15,16).
What are the key properties of 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid?
3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid is sourced from PubChem (CID 3491383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).