1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one

C18H24FNO2 — CID 70746831

IUPAC1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc(F)c(C)c1)C2
InChIInChI=1S/C18H24FNO2/c1-12-9-13(3-6-17(12)19)14-10-15-4-5-16(11-14)20(15)18(21)7-8-22-2/h3,6,9,14-16H,4-5,7-8,10-11H2,1-2H3/t14?,15-,16+
InChIKeyMNVNOIWTBJOCKW-MQVJKMGUSA-N
MW305.39 g/mol
LogP3.41
Rot. Bonds4

About 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one

1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one (PubChem CID 70746831) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one
PubChem CID70746831
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc(F)c(C)c1)C2
InChIInChI=1S/C18H24FNO2/c1-12-9-13(3-6-17(12)19)14-10-15-4-5-16(11-14)20(15)18(21)7-8-22-2/h3,6,9,14-16H,4-5,7-8,10-11H2,1-2H3/t14?,15-,16+
InChIKeyMNVNOIWTBJOCKW-MQVJKMGUSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one (CID 70746831) is 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one is COCCC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc(F)c(C)c1)C2.
What is the InChIKey of 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one?
The InChIKey is MNVNOIWTBJOCKW-MQVJKMGUSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-12-9-13(3-6-17(12)19)14-10-15-4-5-16(11-14)20(15)18(21)7-8-22-2/h3,6,9,14-16H,4-5,7-8,10-11H2,1-2H3/t14?,15-,16+.
What are the key properties of 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one?
1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one has a molecular weight of 305.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 70746831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).