[(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

C13H18FN3O3 — CID 154811334

IUPAC[(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1nc(N2C[C@@H]3CCOC[C@]3(CO)C2)ncc1F
InChIInChI=1S/C13H18FN3O3/c1-19-11-10(14)4-15-12(16-11)17-5-9-2-3-20-8-13(9,6-17)7-18/h4,9,18H,2-3,5-8H2,1H3/t9-,13+/m0/s1
InChIKeyQLNJZSHIPFPFAU-TVQRCGJNSA-N
MW283.30 g/mol
LogP0.46
Rot. Bonds3

About [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

[(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811334) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811334
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name[(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1nc(N2C[C@@H]3CCOC[C@]3(CO)C2)ncc1F
InChIInChI=1S/C13H18FN3O3/c1-19-11-10(14)4-15-12(16-11)17-5-9-2-3-20-8-13(9,6-17)7-18/h4,9,18H,2-3,5-8H2,1H3/t9-,13+/m0/s1
InChIKeyQLNJZSHIPFPFAU-TVQRCGJNSA-N
XLogP0.46
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[1-(5-Fluoro-4-methoxy-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72896260
[(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
(1-{[(5-Fluoro-4-methoxypyrimidin-2-YL)(methyl)amino]methyl}cyclopentyl)methanol
CID 129623248
[(3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137334274
9-(5-Fluoro-4-methoxypyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 137344472
(3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137345259
[(3aR,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137345524
rel-(3aR,7aR)-2-(5-fluoro-4-methoxy-2-pyrimidinyl)hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154812290
[(3aS,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812310
[(4aS,6R)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154821017
rel-(3S,4R)-1-(5-fluoro-4-methoxy-2-pyrimidinyl)-4-(hydroxymethyl)-3-piperidinol
CID 164697462

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811334) is [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is COc1nc(N2C[C@@H]3CCOC[C@]3(CO)C2)ncc1F.
What is the InChIKey of [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is QLNJZSHIPFPFAU-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-19-11-10(14)4-15-12(16-11)17-5-9-2-3-20-8-13(9,6-17)7-18/h4,9,18H,2-3,5-8H2,1H3/t9-,13+/m0/s1.
What are the key properties of [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 283.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).