(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

C16H20F3N3O4S — CID 155829657

About (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155829657) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155829657
• Molecular Formula: C16H20F3N3O4S
• Molecular Weight: 407.41 g/mol
• Exact Mass: 407.11
• IUPAC Name: (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1CC1CC1
• InChI: InChI=1S/C14H19N3O2S.C2HF3O2/c18-14-9-19-12-7-16(8-13-15-3-4-20-13)6-11(12)17(14)5-10-1-2-10;3-2(4,5)1(6)7/h3-4,10-12H,1-2,5-9H2;(H,6,7)/t11-,12-;/m1./s1
• InChIKey: CRARYDAVBJZCPF-MNMPKAIFSA-N
• XLogP: 1.60
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.41
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 155829657) is (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1CC1CC1.

What is the InChIKey of (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is CRARYDAVBJZCPF-MNMPKAIFSA-N. The full InChI is InChI=1S/C14H19N3O2S.C2HF3O2/c18-14-9-19-12-7-16(8-13-15-3-4-20-13)6-11(12)17(14)5-10-1-2-10;3-2(4,5)1(6)7/h3-4,10-12H,1-2,5-9H2;(H,6,7)/t11-,12-;/m1./s1.

What are the key properties of (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?

(4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 407.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aR)-4-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).