[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate

C19H27NO2S — CID 10980529

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C19H27NO2S/c1-15(23-17-9-3-2-4-10-17)19(21)22-14-16-8-7-13-20-12-6-5-11-18(16)20/h2-4,9-10,15-16,18H,5-8,11-14H2,1H3/t15?,16-,18+/m0/s1
InChIKeyUJEMHEWQJDLXKT-BSRYDQRCSA-N
MW333.50 g/mol
LogP3.97
Rot. Bonds5

About [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate (PubChem CID 10980529) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate
PubChem CID10980529
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C19H27NO2S/c1-15(23-17-9-3-2-4-10-17)19(21)22-14-16-8-7-13-20-12-6-5-11-18(16)20/h2-4,9-10,15-16,18H,5-8,11-14H2,1H3/t15?,16-,18+/m0/s1
InChIKeyUJEMHEWQJDLXKT-BSRYDQRCSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenyl)sulfanylpropanoate
CID 11003112
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
CID 11873269
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
CID 10906753
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
CID 905125
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate
CID 11873393
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806696
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate (CID 10980529) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate is CC(Sc1ccccc1)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate?
The InChIKey is UJEMHEWQJDLXKT-BSRYDQRCSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-15(23-17-9-3-2-4-10-17)19(21)22-14-16-8-7-13-20-12-6-5-11-18(16)20/h2-4,9-10,15-16,18H,5-8,11-14H2,1H3/t15?,16-,18+/m0/s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate has a molecular weight of 333.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate is sourced from PubChem (CID 10980529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).