1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C21H27F3N2O5 — CID 127022777

IUPAC1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-19(11-15-5-2-1-3-6-15)21-13-17-18(14-21)24-10-8-20(17)12-16-7-4-9-23-16;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16?,17-,18+;/m1./s1
InChIKeyLFYQHYWJKRMRLL-SIDHBHHCSA-N
MW444.45 g/mol
LogP1.95
Rot. Bonds4

About 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022777) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID127022777
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-19(11-15-5-2-1-3-6-15)21-13-17-18(14-21)24-10-8-20(17)12-16-7-4-9-23-16;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16?,17-,18+;/m1./s1
InChIKeyLFYQHYWJKRMRLL-SIDHBHHCSA-N
XLogP1.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 127022777) is 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LFYQHYWJKRMRLL-SIDHBHHCSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c22-19(11-15-5-2-1-3-6-15)21-13-17-18(14-21)24-10-8-20(17)12-16-7-4-9-23-16;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16?,17-,18+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).