[(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H24F4N2O5 — CID 127021575

IUPAC[(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1)N1CCCO1
InChIInChI=1S/C18H23FN2O3.C2HF3O2/c19-14-4-2-13(3-5-14)12-20-10-8-16-15(20)6-7-17(24-16)18(22)21-9-1-11-23-21;3-2(4,5)1(6)7/h2-5,15-17H,1,6-12H2;(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyDCXUXSVIMPRUIW-UATJXVQHSA-N
MW448.41 g/mol
LogP2.74
Rot. Bonds3

About [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021575) has the molecular formula C20H24F4N2O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021575
Molecular FormulaC20H24F4N2O5
Molecular Weight448.41 g/mol
Exact Mass448.16
IUPAC Name[(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1)N1CCCO1
InChIInChI=1S/C18H23FN2O3.C2HF3O2/c19-14-4-2-13(3-5-14)12-20-10-8-16-15(20)6-7-17(24-16)18(22)21-9-1-11-23-21;3-2(4,5)1(6)7/h2-5,15-17H,1,6-12H2;(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyDCXUXSVIMPRUIW-UATJXVQHSA-N
XLogP2.74
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021575) is [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1)N1CCCO1.
What is the InChIKey of [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DCXUXSVIMPRUIW-UATJXVQHSA-N. The full InChI is InChI=1S/C18H23FN2O3.C2HF3O2/c19-14-4-2-13(3-5-14)12-20-10-8-16-15(20)6-7-17(24-16)18(22)21-9-1-11-23-21;3-2(4,5)1(6)7/h2-5,15-17H,1,6-12H2;(H,6,7)/t15-,16-,17-;/m1./s1.
What are the key properties of [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).