[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C18H25F3N2O4 — CID 118718246

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c(C)c(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2.C2HF3O2/c1-9-10(2)17-11(3)15(9)16(19)20-14-7-12-5-6-13(8-14)18(12)4;3-2(4,5)1(6)7/h12-14,17H,5-8H2,1-4H3;(H,6,7)/t12-,13+,14?;
InChIKeyRTGZPJXFPYOIAS-LIWIJTDLSA-N
MW390.40 g/mol
LogP3.36
Rot. Bonds2

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 118718246) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID118718246
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c(C)c(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2.C2HF3O2/c1-9-10(2)17-11(3)15(9)16(19)20-14-7-12-5-6-13(8-14)18(12)4;3-2(4,5)1(6)7/h12-14,17H,5-8H2,1-4H3;(H,6,7)/t12-,13+,14?;
InChIKeyRTGZPJXFPYOIAS-LIWIJTDLSA-N
XLogP3.36
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 10449058
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
CID 6328639
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] thiophene-2-carboxylate
CID 46226661
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 164512876
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] pyridine-3-carboxylate
CID 46226602

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 118718246) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is Cc1[nH]c(C)c(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is RTGZPJXFPYOIAS-LIWIJTDLSA-N. The full InChI is InChI=1S/C16H24N2O2.C2HF3O2/c1-9-10(2)17-11(3)15(9)16(19)20-14-7-12-5-6-13(8-14)18(12)4;3-2(4,5)1(6)7/h12-14,17H,5-8H2,1-4H3;(H,6,7)/t12-,13+,14?;.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 390.40 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118718246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).