(3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C17H22FNO2 — CID 97483068

IUPAC(3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESFc1ccccc1OC[C@H]1CO[C@@H]2CN(C3CCC3)C[C@H]12
InChIInChI=1S/C17H22FNO2/c18-15-6-1-2-7-16(15)20-10-12-11-21-17-9-19(8-14(12)17)13-4-3-5-13/h1-2,6-7,12-14,17H,3-5,8-11H2/t12-,14+,17+/m0/s1
InChIKeyVDJSBZCHQGGJBN-DXCKQFNASA-N
MW291.37 g/mol
LogP2.70
Rot. Bonds4

About (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 97483068) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID97483068
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name(3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESFc1ccccc1OC[C@H]1CO[C@@H]2CN(C3CCC3)C[C@H]12
InChIInChI=1S/C17H22FNO2/c18-15-6-1-2-7-16(15)20-10-12-11-21-17-9-19(8-14(12)17)13-4-3-5-13/h1-2,6-7,12-14,17H,3-5,8-11H2/t12-,14+,17+/m0/s1
InChIKeyVDJSBZCHQGGJBN-DXCKQFNASA-N
XLogP2.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 97483068) is (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Fc1ccccc1OC[C@H]1CO[C@@H]2CN(C3CCC3)C[C@H]12.
What is the InChIKey of (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is VDJSBZCHQGGJBN-DXCKQFNASA-N. The full InChI is InChI=1S/C17H22FNO2/c18-15-6-1-2-7-16(15)20-10-12-11-21-17-9-19(8-14(12)17)13-4-3-5-13/h1-2,6-7,12-14,17H,3-5,8-11H2/t12-,14+,17+/m0/s1.
What are the key properties of (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 291.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-cyclobutyl-3-[(2-fluorophenoxy)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 97483068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).