(3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C13H16FNO3 — CID 131632068

IUPAC(3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESN[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OCc1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c14-9-3-1-2-8(4-9)5-16-11-7-18-12-10(15)6-17-13(11)12/h1-4,10-13H,5-7,15H2/t10-,11-,12+,13-/m0/s1
InChIKeyCMHRFSSPFRJECK-RVMXOQNASA-N
MW253.27 g/mol
LogP0.84
Rot. Bonds3

About (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 131632068) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID131632068
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESN[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OCc1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c14-9-3-1-2-8(4-9)5-16-11-7-18-12-10(15)6-17-13(11)12/h1-4,10-13H,5-7,15H2/t10-,11-,12+,13-/m0/s1
InChIKeyCMHRFSSPFRJECK-RVMXOQNASA-N
XLogP0.84
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 131632068) is (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is N[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OCc1cccc(F)c1.
What is the InChIKey of (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is CMHRFSSPFRJECK-RVMXOQNASA-N. The full InChI is InChI=1S/C13H16FNO3/c14-9-3-1-2-8(4-9)5-16-11-7-18-12-10(15)6-17-13(11)12/h1-4,10-13H,5-7,15H2/t10-,11-,12+,13-/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 253.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-[(3-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 131632068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).