(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H24FN3O3 — CID 97366194

IUPAC(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H24FN3O3/c18-13-8-19-17(20-9-13)21-10-15(16-14(21)2-1-5-23-16)24-11-12-3-6-22-7-4-12/h8-9,12,14-16H,1-7,10-11H2/t14-,15-,16+/m1/s1
InChIKeyQKODIGZFAKJVLX-OAGGEKHMSA-N
MW337.40 g/mol
LogP1.80
Rot. Bonds4

About (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366194) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366194
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H24FN3O3/c18-13-8-19-17(20-9-13)21-10-15(16-14(21)2-1-5-23-16)24-11-12-3-6-22-7-4-12/h8-9,12,14-16H,1-7,10-11H2/t14-,15-,16+/m1/s1
InChIKeyQKODIGZFAKJVLX-OAGGEKHMSA-N
XLogP1.80
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366194) is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1cnc(N2C[C@@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)nc1.
What is the InChIKey of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is QKODIGZFAKJVLX-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H24FN3O3/c18-13-8-19-17(20-9-13)21-10-15(16-14(21)2-1-5-23-16)24-11-12-3-6-22-7-4-12/h8-9,12,14-16H,1-7,10-11H2/t14-,15-,16+/m1/s1.
What are the key properties of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 337.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).