(3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one

C20H21NO3 — CID 21309082

IUPAC(3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one
SMILESCOc1cccc2c1[C@@H]1CN(C(C)c3ccccc3)C[C@@H]1C(=O)O2
InChIInChI=1S/C20H21NO3/c1-13(14-7-4-3-5-8-14)21-11-15-16(12-21)20(22)24-18-10-6-9-17(23-2)19(15)18/h3-10,13,15-16H,11-12H2,1-2H3/t13?,15-,16+/m1/s1
InChIKeyTZMOIQRGHJQNJL-CZVYVAOFSA-N
MW323.39 g/mol
LogP3.39
Rot. Bonds3

About (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one

(3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one (PubChem CID 21309082) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one
PubChem CID21309082
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one
SMILESCOc1cccc2c1[C@@H]1CN(C(C)c3ccccc3)C[C@@H]1C(=O)O2
InChIInChI=1S/C20H21NO3/c1-13(14-7-4-3-5-8-14)21-11-15-16(12-21)20(22)24-18-10-6-9-17(23-2)19(15)18/h3-10,13,15-16H,11-12H2,1-2H3/t13?,15-,16+/m1/s1
InChIKeyTZMOIQRGHJQNJL-CZVYVAOFSA-N
XLogP3.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one (CID 21309082) is (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one is COc1cccc2c1[C@@H]1CN(C(C)c3ccccc3)C[C@@H]1C(=O)O2.
What is the InChIKey of (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one?
The InChIKey is TZMOIQRGHJQNJL-CZVYVAOFSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13(14-7-4-3-5-8-14)21-11-15-16(12-21)20(22)24-18-10-6-9-17(23-2)19(15)18/h3-10,13,15-16H,11-12H2,1-2H3/t13?,15-,16+/m1/s1.
What are the key properties of (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one?
(3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one has a molecular weight of 323.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-9-methoxy-2-(1-phenylethyl)-1,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrol-4-one is sourced from PubChem (CID 21309082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).