methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H22FNO2 — CID 46877976

IUPACmethyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)c(C)c1)N2C
InChIInChI=1S/C17H22FNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12-,13-,15?,16?/m1/s1
InChIKeyJWQGRCSMNJKNOQ-KCNJBTMXSA-N
MW291.37 g/mol
LogP2.87
Rot. Bonds2

About methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46877976) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46877976
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Namemethyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)c(C)c1)N2C
InChIInChI=1S/C17H22FNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12-,13-,15?,16?/m1/s1
InChIKeyJWQGRCSMNJKNOQ-KCNJBTMXSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46877976) is methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)c(C)c1)N2C.
What is the InChIKey of methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is JWQGRCSMNJKNOQ-KCNJBTMXSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12-,13-,15?,16?/m1/s1.
What are the key properties of methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-(4-fluoro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46877976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).