(3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C14H20FN3O4 — CID 163313391

IUPAC(3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1nc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)ncc1F
InChIInChI=1S/C14H20FN3O4/c1-21-12-9(15)7-16-13(17-12)18-4-2-14(3-5-18)6-10(19)11(20)8-22-14/h7,10-11,19-20H,2-6,8H2,1H3/t10-,11+/m1/s1
InChIKeyONJVEWBRDQEOBA-MNOVXSKESA-N
MW313.33 g/mol
LogP0.11
Rot. Bonds2

About (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 163313391) has the molecular formula C14H20FN3O4 and a molecular weight of 313.33 g/mol. Its IUPAC name is (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID163313391
Molecular FormulaC14H20FN3O4
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name(3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1nc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)ncc1F
InChIInChI=1S/C14H20FN3O4/c1-21-12-9(15)7-16-13(17-12)18-4-2-14(3-5-18)6-10(19)11(20)8-22-14/h7,10-11,19-20H,2-6,8H2,1H3/t10-,11+/m1/s1
InChIKeyONJVEWBRDQEOBA-MNOVXSKESA-N
XLogP0.11
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4,6-Dimethoxypyrimidin-2-YL)-1-oxa-9-azaspiro[5.5]undecan-5-OL
CID 72893430
[1-(5-Fluoro-4-methoxy-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72896260
(1R*,3S*)-7-(5-fluoro-4-methoxy-2-pyrimidinyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 72880202
[(3R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97135770
[(3S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97135772
(1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 133110023
N-[rel-(4R,5S)-9-(5-fluoro-4-methoxy-2-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]propanamide
CID 137338886
9-(5-Fluoro-4-methoxypyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 137344472
rel-(3S,4S)-9-(5-fluoro-4-pyrimidinyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164690069
rel-(3S,4S)-9-(5-fluoro-2-pyrimidinyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164697043
rel-(1R,5S)-7-(5-fluoro-4-methoxy-2-pyrimidinyl)-7-azaspiro[4.5]decan-1-ol
CID 164697688
rel-(4S,5S)-9-(4-amino-5-fluoro-2-pyrimidinyl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164700105

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 163313391) is (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is COc1nc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)ncc1F.
What is the InChIKey of (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is ONJVEWBRDQEOBA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20FN3O4/c1-21-12-9(15)7-16-13(17-12)18-4-2-14(3-5-18)6-10(19)11(20)8-22-14/h7,10-11,19-20H,2-6,8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 313.33 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 163313391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).