methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate

C17H21NO3 — CID 69070572

IUPACmethyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CCC[C@H]3CCCC(=O)N32)cc1
InChIInChI=1S/C17H21NO3/c1-21-17(20)13-10-8-12(9-11-13)15-6-2-4-14-5-3-7-16(19)18(14)15/h8-11,14-15H,2-7H2,1H3/t14-,15+/m0/s1
InChIKeyPSFKZPOQQYNWDV-LSDHHAIUSA-N
MW287.36 g/mol
LogP3.08
Rot. Bonds2

About methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate

methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate (PubChem CID 69070572) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate
PubChem CID69070572
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CCC[C@H]3CCCC(=O)N32)cc1
InChIInChI=1S/C17H21NO3/c1-21-17(20)13-10-8-12(9-11-13)15-6-2-4-14-5-3-7-16(19)18(14)15/h8-11,14-15H,2-7H2,1H3/t14-,15+/m0/s1
InChIKeyPSFKZPOQQYNWDV-LSDHHAIUSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate with MolForge

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Related Compounds

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tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
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methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40636618
methyl 4-[[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 51855981
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate (CID 69070572) is methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate is COC(=O)c1ccc([C@H]2CCC[C@H]3CCCC(=O)N32)cc1.
What is the InChIKey of methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate?
The InChIKey is PSFKZPOQQYNWDV-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-17(20)13-10-8-12(9-11-13)15-6-2-4-14-5-3-7-16(19)18(14)15/h8-11,14-15H,2-7H2,1H3/t14-,15+/m0/s1.
What are the key properties of methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate?
methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate is sourced from PubChem (CID 69070572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).