[3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C18H23F3N4O4 — CID 155860675

IUPAC[3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC3CC(C(=O)N4CCCC4)C(C2)O3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c1-11-7-17-16(18-8-11)20-9-12-6-13(14(10-20)22-12)15(21)19-4-2-3-5-19;3-2(4,5)1(6)7/h7-8,12-14H,2-6,9-10H2,1H3;(H,6,7)
InChIKeyDNMGWTJQUWGOMF-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.63
Rot. Bonds2

About [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155860675) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155860675
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name[3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC3CC(C(=O)N4CCCC4)C(C2)O3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c1-11-7-17-16(18-8-11)20-9-12-6-13(14(10-20)22-12)15(21)19-4-2-3-5-19;3-2(4,5)1(6)7/h7-8,12-14H,2-6,9-10H2,1H3;(H,6,7)
InChIKeyDNMGWTJQUWGOMF-UHFFFAOYSA-N
XLogP1.63
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155544111
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155544399
[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 155549657
(1S,5R,6S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155556184
[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 155558370
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155560695
(1S,5R,6S)-N,N-dimethyl-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155562282
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97415738
(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97416000
[(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 97416005
(1R,5S,6S)-N,N-dimethyl-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514172
(1R,5S,6S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514173

Frequently Asked Questions

What is the IUPAC name of [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155860675) is [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1cnc(N2CC3CC(C(=O)N4CCCC4)C(C2)O3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DNMGWTJQUWGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c1-11-7-17-16(18-8-11)20-9-12-6-13(14(10-20)22-12)15(21)19-4-2-3-5-19;3-2(4,5)1(6)7/h7-8,12-14H,2-6,9-10H2,1H3;(H,6,7).
What are the key properties of [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).