(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C12H15FN4O2 — CID 97416000

IUPAC(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(c3ncc(F)cn3)C[C@H]1O2
InChIInChI=1S/C12H15FN4O2/c1-14-11(18)9-2-8-5-17(6-10(9)19-8)12-15-3-7(13)4-16-12/h3-4,8-10H,2,5-6H2,1H3,(H,14,18)/t8-,9+,10-/m1/s1
InChIKeyRHQIDIMRMDMHQX-KXUCPTDWSA-N
MW266.28 g/mol
LogP-0.04
Rot. Bonds2

About (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 97416000) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID97416000
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(c3ncc(F)cn3)C[C@H]1O2
InChIInChI=1S/C12H15FN4O2/c1-14-11(18)9-2-8-5-17(6-10(9)19-8)12-15-3-7(13)4-16-12/h3-4,8-10H,2,5-6H2,1H3,(H,14,18)/t8-,9+,10-/m1/s1
InChIKeyRHQIDIMRMDMHQX-KXUCPTDWSA-N
XLogP-0.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155557263
[(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-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155561605
(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-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404426
(1R,5S,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404461
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97415738

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 97416000) is (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CNC(=O)[C@H]1C[C@@H]2CN(c3ncc(F)cn3)C[C@H]1O2.
What is the InChIKey of (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is RHQIDIMRMDMHQX-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H15FN4O2/c1-14-11(18)9-2-8-5-17(6-10(9)19-8)12-15-3-7(13)4-16-12/h3-4,8-10H,2,5-6H2,1H3,(H,14,18)/t8-,9+,10-/m1/s1.
What are the key properties of (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 266.28 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 97416000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).