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

C20H27F3N2O6 — CID 127021806

IUPAC[(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O4.C2HF3O2/c1-13-4-5-15(24-13)9-19-8-14-11-22-12-17(16(14)10-19)18(21)20-6-2-3-7-23-20;3-2(4,5)1(6)7/h4-5,14,16-17H,2-3,6-12H2,1H3;(H,6,7)/t14-,16-,17+;/m1./s1
InChIKeyWOLUXPWJJRDAQU-WBWOGKSNSA-N
MW448.44 g/mol
LogP2.47
Rot. Bonds3

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

[(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021806) has the molecular formula C20H27F3N2O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021806
Molecular FormulaC20H27F3N2O6
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Name[(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O4.C2HF3O2/c1-13-4-5-15(24-13)9-19-8-14-11-22-12-17(16(14)10-19)18(21)20-6-2-3-7-23-20;3-2(4,5)1(6)7/h4-5,14,16-17H,2-3,6-12H2,1H3;(H,6,7)/t14-,16-,17+;/m1./s1
InChIKeyWOLUXPWJJRDAQU-WBWOGKSNSA-N
XLogP2.47
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021806) is [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WOLUXPWJJRDAQU-WBWOGKSNSA-N. The full InChI is InChI=1S/C18H26N2O4.C2HF3O2/c1-13-4-5-15(24-13)9-19-8-14-11-22-12-17(16(14)10-19)18(21)20-6-2-3-7-23-20;3-2(4,5)1(6)7/h4-5,14,16-17H,2-3,6-12H2,1H3;(H,6,7)/t14-,16-,17+;/m1./s1.
What are the key properties of [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).