1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C19H25F3N2O4 — CID 127023503

IUPAC1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-18(2)15-12-19(14-9-6-10-21-17(14)15)16(20)11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,14-15,17H,6,9-12H2,1-2H3;(H,6,7)/t14-,15-,17+;/m1./s1
InChIKeyMWFILSJPWOMVAU-HZCGWTNTSA-N
MW402.41 g/mol
LogP2.18
Rot. Bonds3

About 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023503) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023503
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-18(2)15-12-19(14-9-6-10-21-17(14)15)16(20)11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,14-15,17H,6,9-12H2,1-2H3;(H,6,7)/t14-,15-,17+;/m1./s1
InChIKeyMWFILSJPWOMVAU-HZCGWTNTSA-N
XLogP2.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 127023503) is 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MWFILSJPWOMVAU-HZCGWTNTSA-N. The full InChI is InChI=1S/C17H24N2O2.C2HF3O2/c1-18(2)15-12-19(14-9-6-10-21-17(14)15)16(20)11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,14-15,17H,6,9-12H2,1-2H3;(H,6,7)/t14-,15-,17+;/m1./s1.
What are the key properties of 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 402.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).