(1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

C12H17N3O2 — CID 50974956

IUPAC(1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(N2[C@@H]3CC[C@H]2CC(O)C3)ncn1
InChIInChI=1S/C12H17N3O2/c1-17-12-6-11(13-7-14-12)15-8-2-3-9(15)5-10(16)4-8/h6-10,16H,2-5H2,1H3/t8-,9+,10?
InChIKeyRLNTVXADIIXWRQ-ULKQDVFKSA-N
MW235.29 g/mol
LogP0.98
Rot. Bonds2

About (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 50974956) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID50974956
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(N2[C@@H]3CC[C@H]2CC(O)C3)ncn1
InChIInChI=1S/C12H17N3O2/c1-17-12-6-11(13-7-14-12)15-8-2-3-9(15)5-10(16)4-8/h6-10,16H,2-5H2,1H3/t8-,9+,10?
InChIKeyRLNTVXADIIXWRQ-ULKQDVFKSA-N
XLogP0.98
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 50974956) is (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is COc1cc(N2[C@@H]3CC[C@H]2CC(O)C3)ncn1.
What is the InChIKey of (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RLNTVXADIIXWRQ-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-17-12-6-11(13-7-14-12)15-8-2-3-9(15)5-10(16)4-8/h6-10,16H,2-5H2,1H3/t8-,9+,10?.
What are the key properties of (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 235.29 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(6-methoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 50974956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).