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

C14H12ClNO5 — CID 127041689

IUPAC(3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccccc3Cl)[C@H]21
InChIInChI=1S/C14H12ClNO5/c15-9-4-2-1-3-6(9)11-10-7(13(17)18)5-8(14(19)20)12(10)21-16-11/h1-4,7-8,10,12H,5H2,(H,17,18)(H,19,20)/t7-,8+,10+,12+/m0/s1
InChIKeyBTNBEURKEMWQPR-AHKPZJBNSA-N
MW309.70 g/mol
LogP1.86
Rot. Bonds3

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

(3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid (PubChem CID 127041689) has the molecular formula C14H12ClNO5 and a molecular weight of 309.70 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
PubChem CID127041689
Molecular FormulaC14H12ClNO5
Molecular Weight309.70 g/mol
Exact Mass309.04
IUPAC Name(3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccccc3Cl)[C@H]21
InChIInChI=1S/C14H12ClNO5/c15-9-4-2-1-3-6(9)11-10-7(13(17)18)5-8(14(19)20)12(10)21-16-11/h1-4,7-8,10,12H,5H2,(H,17,18)(H,19,20)/t7-,8+,10+,12+/m0/s1
InChIKeyBTNBEURKEMWQPR-AHKPZJBNSA-N
XLogP1.86
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 51.86
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-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The IUPAC name of (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid (CID 127041689) is (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-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-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The canonical SMILES for (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccccc3Cl)[C@H]21.
What is the InChIKey of (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The InChIKey is BTNBEURKEMWQPR-AHKPZJBNSA-N. The full InChI is InChI=1S/C14H12ClNO5/c15-9-4-2-1-3-6(9)11-10-7(13(17)18)5-8(14(19)20)12(10)21-16-11/h1-4,7-8,10,12H,5H2,(H,17,18)(H,19,20)/t7-,8+,10+,12+/m0/s1.
What are the key properties of (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
(3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid has a molecular weight of 309.70 g/mol, XLogP of 1.86, 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-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid is sourced from PubChem (CID 127041689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).