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

C14H20N4O2 — CID 97404426

IUPAC(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCc1cnc(N2C[C@H]3C[C@H](C(=O)NC)[C@@H](C2)O3)nc1
InChIInChI=1S/C14H20N4O2/c1-3-9-5-16-14(17-6-9)18-7-10-4-11(13(19)15-2)12(8-18)20-10/h5-6,10-12H,3-4,7-8H2,1-2H3,(H,15,19)/t10-,11+,12-/m1/s1
InChIKeyGJKCWECBWLBKFC-GRYCIOLGSA-N
MW276.34 g/mol
LogP0.38
Rot. Bonds3

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

(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 97404426) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID97404426
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCc1cnc(N2C[C@H]3C[C@H](C(=O)NC)[C@@H](C2)O3)nc1
InChIInChI=1S/C14H20N4O2/c1-3-9-5-16-14(17-6-9)18-7-10-4-11(13(19)15-2)12(8-18)20-10/h5-6,10-12H,3-4,7-8H2,1-2H3,(H,15,19)/t10-,11+,12-/m1/s1
InChIKeyGJKCWECBWLBKFC-GRYCIOLGSA-N
XLogP0.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 97404426) is (1R,5S,6S)-3-(5-ethylpyrimidin-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-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CCc1cnc(N2C[C@H]3C[C@H](C(=O)NC)[C@@H](C2)O3)nc1.
What is the InChIKey of (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is GJKCWECBWLBKFC-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-9-5-16-14(17-6-9)18-7-10-4-11(13(19)15-2)12(8-18)20-10/h5-6,10-12H,3-4,7-8H2,1-2H3,(H,15,19)/t10-,11+,12-/m1/s1.
What are the key properties of (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 0.38, 3 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-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 97404426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).