(3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid

C15H15NO5 — CID 127041989

IUPAC(3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
SMILESCc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1
InChIInChI=1S/C15H15NO5/c1-7-2-4-8(5-3-7)12-11-9(14(17)18)6-10(15(19)20)13(11)21-16-12/h2-5,9-11,13H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10+,11+,13+/m0/s1
InChIKeyBHBXJEVLUFUZSH-SBFPOUOMSA-N
MW289.29 g/mol
LogP1.52
Rot. Bonds3

About (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid

(3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid (PubChem CID 127041989) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
PubChem CID127041989
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
SMILESCc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1
InChIInChI=1S/C15H15NO5/c1-7-2-4-8(5-3-7)12-11-9(14(17)18)6-10(15(19)20)13(11)21-16-12/h2-5,9-11,13H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10+,11+,13+/m0/s1
InChIKeyBHBXJEVLUFUZSH-SBFPOUOMSA-N
XLogP1.52
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The IUPAC name of (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid (CID 127041989) is (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid.
What is the SMILES notation for (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The canonical SMILES for (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid is Cc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1.
What is the InChIKey of (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The InChIKey is BHBXJEVLUFUZSH-SBFPOUOMSA-N. The full InChI is InChI=1S/C15H15NO5/c1-7-2-4-8(5-3-7)12-11-9(14(17)18)6-10(15(19)20)13(11)21-16-12/h2-5,9-11,13H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10+,11+,13+/m0/s1.
What are the key properties of (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
(3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid is sourced from PubChem (CID 127041989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).