methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H25NO3 — CID 57403919

IUPACmethyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1
InChIInChI=1S/C18H25NO3/c1-4-22-14-8-5-12(6-9-14)15-11-13-7-10-16(19(13)2)17(15)18(20)21-3/h5-6,8-9,13,15-17H,4,7,10-11H2,1-3H3/t13-,15+,16+,17-/m0/s1
InChIKeyMHLJBHUTXVYXFH-SVGFKBNWSA-N
MW303.40 g/mol
LogP2.82
Rot. Bonds4

About methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57403919) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57403919
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1
InChIInChI=1S/C18H25NO3/c1-4-22-14-8-5-12(6-9-14)15-11-13-7-10-16(19(13)2)17(15)18(20)21-3/h5-6,8-9,13,15-17H,4,7,10-11H2,1-3H3/t13-,15+,16+,17-/m0/s1
InChIKeyMHLJBHUTXVYXFH-SVGFKBNWSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 57403919) is methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MHLJBHUTXVYXFH-SVGFKBNWSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-22-14-8-5-12(6-9-14)15-11-13-7-10-16(19(13)2)17(15)18(20)21-3/h5-6,8-9,13,15-17H,4,7,10-11H2,1-3H3/t13-,15+,16+,17-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57403919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).