(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C16H23N3O3 — CID 133141542

IUPAC(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESc1cnc(N2C[C@@H](OCC3CCOCC3)[C@@H]3COC[C@@H]32)nc1
InChIInChI=1S/C16H23N3O3/c1-4-17-16(18-5-1)19-8-15(13-10-21-11-14(13)19)22-9-12-2-6-20-7-3-12/h1,4-5,12-15H,2-3,6-11H2/t13-,14+,15-/m1/s1
InChIKeyFMSWRIZNEIUILJ-QLFBSQMISA-N
MW305.38 g/mol
LogP1.12
Rot. Bonds4

About (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 133141542) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID133141542
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESc1cnc(N2C[C@@H](OCC3CCOCC3)[C@@H]3COC[C@@H]32)nc1
InChIInChI=1S/C16H23N3O3/c1-4-17-16(18-5-1)19-8-15(13-10-21-11-14(13)19)22-9-12-2-6-20-7-3-12/h1,4-5,12-15H,2-3,6-11H2/t13-,14+,15-/m1/s1
InChIKeyFMSWRIZNEIUILJ-QLFBSQMISA-N
XLogP1.12
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 133141542) is (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is c1cnc(N2C[C@@H](OCC3CCOCC3)[C@@H]3COC[C@@H]32)nc1.
What is the InChIKey of (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is FMSWRIZNEIUILJ-QLFBSQMISA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-17-16(18-5-1)19-8-15(13-10-21-11-14(13)19)22-9-12-2-6-20-7-3-12/h1,4-5,12-15H,2-3,6-11H2/t13-,14+,15-/m1/s1.
What are the key properties of (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 305.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 133141542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).