[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate

C17H22ClNO3 — CID 59919556

IUPAC[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIInChI=1S/C17H22ClNO3/c1-19-13-7-8-16(19)15(10-22-17(20)21-2)14(9-13)11-3-5-12(18)6-4-11/h3-6,13-16H,7-10H2,1-2H3/t13-,14-,15?,16?/m1/s1
InChIKeyPKOGPKLZEXPAJU-WXLSXGNJSA-N
MW323.82 g/mol
LogP3.69
Rot. Bonds3

About [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate

[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate (PubChem CID 59919556) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
PubChem CID59919556
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIInChI=1S/C17H22ClNO3/c1-19-13-7-8-16(19)15(10-22-17(20)21-2)14(9-13)11-3-5-12(18)6-4-11/h3-6,13-16H,7-10H2,1-2H3/t13-,14-,15?,16?/m1/s1
InChIKeyPKOGPKLZEXPAJU-WXLSXGNJSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate?
The IUPAC name of [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate (CID 59919556) is [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate?
The canonical SMILES for [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate is COC(=O)OCC1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C.
What is the InChIKey of [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate?
The InChIKey is PKOGPKLZEXPAJU-WXLSXGNJSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-19-13-7-8-16(19)15(10-22-17(20)21-2)14(9-13)11-3-5-12(18)6-4-11/h3-6,13-16H,7-10H2,1-2H3/t13-,14-,15?,16?/m1/s1.
What are the key properties of [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate?
[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate has a molecular weight of 323.82 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 59919556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).