[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate

C18H25NO5 — CID 667778

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC
InChIInChI=1S/C18H25NO5/c1-19-12-5-6-13(19)10-14(9-12)24-18(20)11-7-15(21-2)17(23-4)16(8-11)22-3/h7-8,12-14H,5-6,9-10H2,1-4H3/t12-,13+,14?
InChIKeyDJIVYOZJUUNZBB-PBWFPOADSA-N
MW335.40 g/mol
LogP2.49
Rot. Bonds5

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 667778) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate
PubChem CID667778
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC
InChIInChI=1S/C18H25NO5/c1-19-12-5-6-13(19)10-14(9-12)24-18(20)11-7-15(21-2)17(23-4)16(8-11)22-3/h7-8,12-14H,5-6,9-10H2,1-4H3/t12-,13+,14?
InChIKeyDJIVYOZJUUNZBB-PBWFPOADSA-N
XLogP2.49
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate (CID 667778) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is DJIVYOZJUUNZBB-PBWFPOADSA-N. The full InChI is InChI=1S/C18H25NO5/c1-19-12-5-6-13(19)10-14(9-12)24-18(20)11-7-15(21-2)17(23-4)16(8-11)22-3/h7-8,12-14H,5-6,9-10H2,1-4H3/t12-,13+,14?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 335.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 667778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).