ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate

C31H38FNO5 — CID 146608854

IUPACethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1CCCC1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4F)cc(C)c3CCC12
InChIInChI=1S/C31H38FNO5/c1-4-36-31(35)26-12-8-16-33(26)15-7-10-24-23-14-13-22-19(2)17-27(20(3)28(22)29(23)38-30(24)34)37-18-21-9-5-6-11-25(21)32/h5-6,9,11,17,23-24,26,29H,4,7-8,10,12-16,18H2,1-3H3/t23?,24?,26-,29-/m1/s1
InChIKeyKRYQMTMJTLVLLY-BPQLHUBLSA-N
MW523.65 g/mol
LogP5.61
Rot. Bonds9

About ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate

ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate (PubChem CID 146608854) has the molecular formula C31H38FNO5 and a molecular weight of 523.65 g/mol. Its IUPAC name is ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate
PubChem CID146608854
Molecular FormulaC31H38FNO5
Molecular Weight523.65 g/mol
Exact Mass523.27
IUPAC Nameethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1CCCC1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4F)cc(C)c3CCC12
InChIInChI=1S/C31H38FNO5/c1-4-36-31(35)26-12-8-16-33(26)15-7-10-24-23-14-13-22-19(2)17-27(20(3)28(22)29(23)38-30(24)34)37-18-21-9-5-6-11-25(21)32/h5-6,9,11,17,23-24,26,29H,4,7-8,10,12-16,18H2,1-3H3/t23?,24?,26-,29-/m1/s1
InChIKeyKRYQMTMJTLVLLY-BPQLHUBLSA-N
XLogP5.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate (CID 146608854) is ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1CCCC1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4F)cc(C)c3CCC12.
What is the InChIKey of ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate?
The InChIKey is KRYQMTMJTLVLLY-BPQLHUBLSA-N. The full InChI is InChI=1S/C31H38FNO5/c1-4-36-31(35)26-12-8-16-33(26)15-7-10-24-23-14-13-22-19(2)17-27(20(3)28(22)29(23)38-30(24)34)37-18-21-9-5-6-11-25(21)32/h5-6,9,11,17,23-24,26,29H,4,7-8,10,12-16,18H2,1-3H3/t23?,24?,26-,29-/m1/s1.
What are the key properties of ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate?
ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate has a molecular weight of 523.65 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 146608854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).