[(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H25F3N2O5 — CID 127022601

IUPAC[(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O3.C2HF3O2/c21-17(20-9-4-11-23-20)18-8-12-22-16(18)7-10-19(14-18)13-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16H,4,7-14H2;(H,6,7)/t16-,18-;/m1./s1
InChIKeyZUVNRFDTBOCGHA-PHJLCXHGSA-N
MW430.42 g/mol
LogP2.46
Rot. Bonds3

About [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022601) has the molecular formula C20H25F3N2O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022601
Molecular FormulaC20H25F3N2O5
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Name[(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O3.C2HF3O2/c21-17(20-9-4-11-23-20)18-8-12-22-16(18)7-10-19(14-18)13-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16H,4,7-14H2;(H,6,7)/t16-,18-;/m1./s1
InChIKeyZUVNRFDTBOCGHA-PHJLCXHGSA-N
XLogP2.46
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-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,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022601) is [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZUVNRFDTBOCGHA-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H24N2O3.C2HF3O2/c21-17(20-9-4-11-23-20)18-8-12-22-16(18)7-10-19(14-18)13-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16H,4,7-14H2;(H,6,7)/t16-,18-;/m1./s1.
What are the key properties of [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).