(3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine

C15H20FNO3 — CID 71264521

IUPAC(3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](N)[C@H](F)[C@@H]2OCc1ccccc1
InChIInChI=1S/C15H20FNO3/c1-15(2)19-13-11(17)10(16)12(14(13)20-15)18-8-9-6-4-3-5-7-9/h3-7,10-14H,8,17H2,1-2H3/t10-,11+,12-,13-,14+/m0/s1
InChIKeyLKEHKGRLIALUFW-ZUWCUPBKSA-N
MW281.33 g/mol
LogP1.77
Rot. Bonds3

About (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine

(3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine (PubChem CID 71264521) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine.

Molecular Properties

Compound Name(3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
PubChem CID71264521
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](N)[C@H](F)[C@@H]2OCc1ccccc1
InChIInChI=1S/C15H20FNO3/c1-15(2)19-13-11(17)10(16)12(14(13)20-15)18-8-9-6-4-3-5-7-9/h3-7,10-14H,8,17H2,1-2H3/t10-,11+,12-,13-,14+/m0/s1
InChIKeyLKEHKGRLIALUFW-ZUWCUPBKSA-N
XLogP1.77
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The IUPAC name of (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine (CID 71264521) is (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine.
What is the SMILES notation for (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The canonical SMILES for (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine is CC1(C)O[C@H]2[C@@H](O1)[C@H](N)[C@H](F)[C@@H]2OCc1ccccc1.
What is the InChIKey of (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The InChIKey is LKEHKGRLIALUFW-ZUWCUPBKSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2)19-13-11(17)10(16)12(14(13)20-15)18-8-9-6-4-3-5-7-9/h3-7,10-14H,8,17H2,1-2H3/t10-,11+,12-,13-,14+/m0/s1.
What are the key properties of (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
(3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine has a molecular weight of 281.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6S,6aS)-5-fluoro-2,2-dimethyl-4-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine is sourced from PubChem (CID 71264521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).