(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C20H28FNO3 — CID 97461561

IUPAC(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1ccccc1CN1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H28FNO3/c21-17-5-2-1-4-16(17)12-22-13-19(20-18(22)6-3-9-24-20)25-14-15-7-10-23-11-8-15/h1-2,4-5,15,18-20H,3,6-14H2/t18-,19+,20+/m1/s1
InChIKeyPXJBSNMXDNSFEI-AABGKKOBSA-N
MW349.45 g/mol
LogP3.00
Rot. Bonds5

About (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461561) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461561
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Name(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1ccccc1CN1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H28FNO3/c21-17-5-2-1-4-16(17)12-22-13-19(20-18(22)6-3-9-24-20)25-14-15-7-10-23-11-8-15/h1-2,4-5,15,18-20H,3,6-14H2/t18-,19+,20+/m1/s1
InChIKeyPXJBSNMXDNSFEI-AABGKKOBSA-N
XLogP3.00
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461561) is (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1ccccc1CN1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21.
What is the InChIKey of (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is PXJBSNMXDNSFEI-AABGKKOBSA-N. The full InChI is InChI=1S/C20H28FNO3/c21-17-5-2-1-4-16(17)12-22-13-19(20-18(22)6-3-9-24-20)25-14-15-7-10-23-11-8-15/h1-2,4-5,15,18-20H,3,6-14H2/t18-,19+,20+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 349.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).