propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate

C21H21NO4 — CID 134853626

IUPACpropan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@H]2C(=O)Oc3ccccc3[C@@]2(c2ccccc2)N1
InChIInChI=1S/C21H21NO4/c1-13(2)25-20(24)17-12-16-19(23)26-18-11-7-6-10-15(18)21(16,22-17)14-8-4-3-5-9-14/h3-11,13,16-17,22H,12H2,1-2H3/t16-,17+,21+/m0/s1
InChIKeyZFLBLFJBEDWMJK-CSODHUTKSA-N
MW351.40 g/mol
LogP2.78
Rot. Bonds3

About propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate

propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate (PubChem CID 134853626) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate
PubChem CID134853626
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namepropan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@H]2C(=O)Oc3ccccc3[C@@]2(c2ccccc2)N1
InChIInChI=1S/C21H21NO4/c1-13(2)25-20(24)17-12-16-19(23)26-18-11-7-6-10-15(18)21(16,22-17)14-8-4-3-5-9-14/h3-11,13,16-17,22H,12H2,1-2H3/t16-,17+,21+/m0/s1
InChIKeyZFLBLFJBEDWMJK-CSODHUTKSA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate (CID 134853626) is propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate is CC(C)OC(=O)[C@H]1C[C@H]2C(=O)Oc3ccccc3[C@@]2(c2ccccc2)N1.
What is the InChIKey of propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate?
The InChIKey is ZFLBLFJBEDWMJK-CSODHUTKSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(2)25-20(24)17-12-16-19(23)26-18-11-7-6-10-15(18)21(16,22-17)14-8-4-3-5-9-14/h3-11,13,16-17,22H,12H2,1-2H3/t16-,17+,21+/m0/s1.
What are the key properties of propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate?
propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 134853626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).