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

C9H16FNO3 — CID 18643922

IUPAC(1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)CF)NC[C@H]2O1
InChIInChI=1S/C9H16FNO3/c1-9(2)13-6-4-11-7(5(12)3-10)8(6)14-9/h5-8,11-12H,3-4H2,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyXZFHYUURPFZIHN-WCTZXXKLSA-N
MW205.23 g/mol
LogP-0.19
Rot. Bonds2

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

(1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol (PubChem CID 18643922) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol
PubChem CID18643922
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Name(1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)CF)NC[C@H]2O1
InChIInChI=1S/C9H16FNO3/c1-9(2)13-6-4-11-7(5(12)3-10)8(6)14-9/h5-8,11-12H,3-4H2,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyXZFHYUURPFZIHN-WCTZXXKLSA-N
XLogP-0.19
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,3aR,6S,6aS)-6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-3-ol
CID 55299444
(3R,3aR,6R,6aS)-6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-3-ol
CID 55299721
(3aR,6S,6aS)-6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-3-ol
CID 55300575
(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
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole
CID 57551899
(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrol-4-ium
CID 59807293
(3R,3aR,6R,6aS)-6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-4-ium-3-ol
CID 59807355
(3R,3aR,6S)-6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-3-ol
CID 68345090
(3R,3aR,6R)-6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-3-ol
CID 68392246
(3aS,6S)-6-fluoro-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrole
CID 70320810
(3R,6S)-6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-3-ol
CID 89088231
[(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10702741

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol?
The IUPAC name of (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol (CID 18643922) is (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol.
What is the SMILES notation for (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol?
The canonical SMILES for (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol is CC1(C)O[C@H]2[C@@H]([C@H](O)CF)NC[C@H]2O1.
What is the InChIKey of (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol?
The InChIKey is XZFHYUURPFZIHN-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-9(2)13-6-4-11-7(5(12)3-10)8(6)14-9/h5-8,11-12H,3-4H2,1-2H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol?
(1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol has a molecular weight of 205.23 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-fluoroethanol is sourced from PubChem (CID 18643922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).