methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate

C17H20FNO3 — CID 70434907

IUPACmethyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CCN2C[C@H](c3ccccc3F)CC[C@@H]12
InChIInChI=1S/C17H20FNO3/c1-22-17(21)16-14-7-6-11(10-19(14)9-8-15(16)20)12-4-2-3-5-13(12)18/h2-5,11,14,16H,6-10H2,1H3/t11-,14+,16+/m1/s1
InChIKeyGCBVQIBWWMPYQQ-WPGHFRTFSA-N
MW305.35 g/mol
LogP2.14
Rot. Bonds2

About methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate

methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate (PubChem CID 70434907) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate
PubChem CID70434907
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Namemethyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CCN2C[C@H](c3ccccc3F)CC[C@@H]12
InChIInChI=1S/C17H20FNO3/c1-22-17(21)16-14-7-6-11(10-19(14)9-8-15(16)20)12-4-2-3-5-13(12)18/h2-5,11,14,16H,6-10H2,1H3/t11-,14+,16+/m1/s1
InChIKeyGCBVQIBWWMPYQQ-WPGHFRTFSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate?
The IUPAC name of methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate (CID 70434907) is methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate.
What is the SMILES notation for methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate?
The canonical SMILES for methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate is COC(=O)[C@@H]1C(=O)CCN2C[C@H](c3ccccc3F)CC[C@@H]12.
What is the InChIKey of methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate?
The InChIKey is GCBVQIBWWMPYQQ-WPGHFRTFSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-22-17(21)16-14-7-6-11(10-19(14)9-8-15(16)20)12-4-2-3-5-13(12)18/h2-5,11,14,16H,6-10H2,1H3/t11-,14+,16+/m1/s1.
What are the key properties of methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate?
methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate is sourced from PubChem (CID 70434907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).