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

C15H12N2O5 — CID 127040141

IUPAC(3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
SMILESN#Cc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1
InChIInChI=1S/C15H12N2O5/c16-6-7-1-3-8(4-2-7)12-11-9(14(18)19)5-10(15(20)21)13(11)22-17-12/h1-4,9-11,13H,5H2,(H,18,19)(H,20,21)/t9-,10+,11+,13+/m0/s1
InChIKeyPJSVCTNKBWPCRO-SBFPOUOMSA-N
MW300.27 g/mol
LogP1.08
Rot. Bonds3

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

(3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid (PubChem CID 127040141) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-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-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
PubChem CID127040141
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name(3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
SMILESN#Cc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1
InChIInChI=1S/C15H12N2O5/c16-6-7-1-3-8(4-2-7)12-11-9(14(18)19)5-10(15(20)21)13(11)22-17-12/h1-4,9-11,13H,5H2,(H,18,19)(H,20,21)/t9-,10+,11+,13+/m0/s1
InChIKeyPJSVCTNKBWPCRO-SBFPOUOMSA-N
XLogP1.08
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-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-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid (CID 127040141) is (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid is N#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-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The InChIKey is PJSVCTNKBWPCRO-SBFPOUOMSA-N. The full InChI is InChI=1S/C15H12N2O5/c16-6-7-1-3-8(4-2-7)12-11-9(14(18)19)5-10(15(20)21)13(11)22-17-12/h1-4,9-11,13H,5H2,(H,18,19)(H,20,21)/t9-,10+,11+,13+/m0/s1.
What are the key properties of (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
(3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid has a molecular weight of 300.27 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid is sourced from PubChem (CID 127040141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).