(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C15H20FNO2 — CID 97461483

IUPAC(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@H]1CN(Cc2ccccc2F)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H20FNO2/c1-18-14-10-17(13-7-4-8-19-15(13)14)9-11-5-2-3-6-12(11)16/h2-3,5-6,13-15H,4,7-10H2,1H3/t13-,14+,15+/m1/s1
InChIKeyFJICGEZFGKRXPF-ILXRZTDVSA-N
MW265.33 g/mol
LogP2.20
Rot. Bonds3

About (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461483) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461483
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@H]1CN(Cc2ccccc2F)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H20FNO2/c1-18-14-10-17(13-7-4-8-19-15(13)14)9-11-5-2-3-6-12(11)16/h2-3,5-6,13-15H,4,7-10H2,1H3/t13-,14+,15+/m1/s1
InChIKeyFJICGEZFGKRXPF-ILXRZTDVSA-N
XLogP2.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461483) is (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CO[C@H]1CN(Cc2ccccc2F)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is FJICGEZFGKRXPF-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-18-14-10-17(13-7-4-8-19-15(13)14)9-11-5-2-3-6-12(11)16/h2-3,5-6,13-15H,4,7-10H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 265.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).