(3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C14H20FN3O3 — CID 164690069

IUPAC(3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(c3ncncc3F)CC2)OC[C@@H]1O
InChIInChI=1S/C14H20FN3O3/c1-13(20)8-14(21-7-11(13)19)2-4-18(5-3-14)12-10(15)6-16-9-17-12/h6,9,11,19-20H,2-5,7-8H2,1H3/t11-,13-/m0/s1
InChIKeyLYTFKWHBHCXMGJ-AAEUAGOBSA-N
MW297.33 g/mol
LogP0.49
Rot. Bonds1

About (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 164690069) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID164690069
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name(3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(c3ncncc3F)CC2)OC[C@@H]1O
InChIInChI=1S/C14H20FN3O3/c1-13(20)8-14(21-7-11(13)19)2-4-18(5-3-14)12-10(15)6-16-9-17-12/h6,9,11,19-20H,2-5,7-8H2,1H3/t11-,13-/m0/s1
InChIKeyLYTFKWHBHCXMGJ-AAEUAGOBSA-N
XLogP0.49
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-Pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72904527
(3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72838588
8-[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]-1-oxa-8-azaspiro[4.5]decan-3-OL
CID 72864148
9-[5-Fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72881088
9-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72886412
9-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72920902
(3S)-8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 97120609
(3R)-8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 97120610
(5R)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97128621
(5S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97128622
(5R)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97130855
(5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97130856

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 164690069) is (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is C[C@]1(O)CC2(CCN(c3ncncc3F)CC2)OC[C@@H]1O.
What is the InChIKey of (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is LYTFKWHBHCXMGJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-13(20)8-14(21-7-11(13)19)2-4-18(5-3-14)12-10(15)6-16-9-17-12/h6,9,11,19-20H,2-5,7-8H2,1H3/t11-,13-/m0/s1.
What are the key properties of (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 297.33 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-9-(5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 164690069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).