[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate

C17H23FN2O5S — CID 7044817

IUPAC[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)Oc1ccccc1F)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C17H23FN2O5S/c18-14-7-1-2-9-16(14)25-26(22,23)19-17(21)24-12-13-6-5-11-20-10-4-3-8-15(13)20/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,21)/t13-,15-/m0/s1
InChIKeySPYYQGYGLQYWQX-ZFWWWQNUSA-N
MW386.45 g/mol
LogP2.44
Rot. Bonds5

About [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate (PubChem CID 7044817) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate.

Molecular Properties

Compound Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate
PubChem CID7044817
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)Oc1ccccc1F)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C17H23FN2O5S/c18-14-7-1-2-9-16(14)25-26(22,23)19-17(21)24-12-13-6-5-11-20-10-4-3-8-15(13)20/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,21)/t13-,15-/m0/s1
InChIKeySPYYQGYGLQYWQX-ZFWWWQNUSA-N
XLogP2.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate
CID 7310623
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate
CID 3463214
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate
CID 3956976
[(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
[(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 2-hydroxybenzoate
CID 11915168
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-N-cyclopropylbenzamide
CID 56883556
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate
CID 7061084
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032

Frequently Asked Questions

What is the IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate?
The IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate (CID 7044817) is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate.
What is the SMILES notation for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate?
The canonical SMILES for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate is O=C(NS(=O)(=O)Oc1ccccc1F)OC[C@@H]1CCCN2CCCC[C@@H]12.
What is the InChIKey of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate?
The InChIKey is SPYYQGYGLQYWQX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c18-14-7-1-2-9-16(14)25-26(22,23)19-17(21)24-12-13-6-5-11-20-10-4-3-8-15(13)20/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,21)/t13-,15-/m0/s1.
What are the key properties of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate?
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate has a molecular weight of 386.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate is sourced from PubChem (CID 7044817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).