(1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol

C9H15F2NO3 — CID 57193859

IUPAC(1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)CF)NC(F)[C@H]2O1
InChIInChI=1S/C9H15F2NO3/c1-9(2)14-6-5(4(13)3-10)12-8(11)7(6)15-9/h4-8,12-13H,3H2,1-2H3/t4-,5-,6+,7+,8?/m1/s1
InChIKeyVSOGMZDEWRJLPC-WZPXOXCRSA-N
MW223.22 g/mol
LogP0.10
Rot. Bonds2

About (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol

(1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol (PubChem CID 57193859) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol
PubChem CID57193859
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name(1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)CF)NC(F)[C@H]2O1
InChIInChI=1S/C9H15F2NO3/c1-9(2)14-6-5(4(13)3-10)12-8(11)7(6)15-9/h4-8,12-13H,3H2,1-2H3/t4-,5-,6+,7+,8?/m1/s1
InChIKeyVSOGMZDEWRJLPC-WZPXOXCRSA-N
XLogP0.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol?
The IUPAC name of (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol (CID 57193859) is (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol.
What is the SMILES notation for (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol?
The canonical SMILES for (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol is CC1(C)O[C@H]2[C@@H]([C@H](O)CF)NC(F)[C@H]2O1.
What is the InChIKey of (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol?
The InChIKey is VSOGMZDEWRJLPC-WZPXOXCRSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-9(2)14-6-5(4(13)3-10)12-8(11)7(6)15-9/h4-8,12-13H,3H2,1-2H3/t4-,5-,6+,7+,8?/m1/s1.
What are the key properties of (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol?
(1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol has a molecular weight of 223.22 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,6R,6aS)-4-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-2-fluoroethanol is sourced from PubChem (CID 57193859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).