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

C20H27F3N2O4 — CID 127023694

IUPAC1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)CCc2ccccc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)16-13-20(15-9-6-12-22-18(15)16)17(21)11-10-14-7-4-3-5-8-14;3-2(4,5)1(6)7/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3;(H,6,7)/t15-,16-,18+;/m1./s1
InChIKeyUCMUQXAAKVQONB-DYYUINESSA-N
MW416.44 g/mol
LogP2.57
Rot. Bonds4

About 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127023694) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 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]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127023694
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)CCc2ccccc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)16-13-20(15-9-6-12-22-18(15)16)17(21)11-10-14-7-4-3-5-8-14;3-2(4,5)1(6)7/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3;(H,6,7)/t15-,16-,18+;/m1./s1
InChIKeyUCMUQXAAKVQONB-DYYUINESSA-N
XLogP2.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.57
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]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (CID 127023694) is 1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CN(C(=O)CCc2ccccc2)[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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UCMUQXAAKVQONB-DYYUINESSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)16-13-20(15-9-6-12-22-18(15)16)17(21)11-10-14-7-4-3-5-8-14;3-2(4,5)1(6)7/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3;(H,6,7)/t15-,16-,18+;/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]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.57, 4 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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).