3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one

C14H16ClFN2O3 — CID 167698877

About 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one

3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one (PubChem CID 167698877) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
• PubChem CID: 167698877
• Molecular Formula: C14H16ClFN2O3
• Molecular Weight: 314.74 g/mol
• Exact Mass: 314.08
• IUPAC Name: 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
• SMILES: CCC1=C[C@@H](n2cnc(Cl)c(F)c2=O)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C14H16ClFN2O3/c1-4-7-5-8(11-10(7)20-14(2,3)21-11)18-6-17-12(15)9(16)13(18)19/h5-6,8,10-11H,4H2,1-3H3/t8-,10-,11+/m1/s1
• InChIKey: YBOVORCRYILYMT-IEBDPFPHSA-N
• XLogP: 2.45
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.74
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one?

The IUPAC name of 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one (CID 167698877) is 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one.

What is the SMILES notation for 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one?

The canonical SMILES for 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one is CCC1=C[C@@H](n2cnc(Cl)c(F)c2=O)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one?

The InChIKey is YBOVORCRYILYMT-IEBDPFPHSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-4-7-5-8(11-10(7)20-14(2,3)21-11)18-6-17-12(15)9(16)13(18)19/h5-6,8,10-11H,4H2,1-3H3/t8-,10-,11+/m1/s1.

What are the key properties of 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one?

3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one has a molecular weight of 314.74 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one is sourced from PubChem (CID 167698877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).