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

C17H21F3N2O4S — CID 127023171

IUPAC(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1CC1CC1
InChIInChI=1S/C15H20N2O2S.C2HF3O2/c18-15-10-19-14-9-16(7-12-2-1-5-20-12)8-13(14)17(15)6-11-3-4-11;3-2(4,5)1(6)7/h1-2,5,11,13-14H,3-4,6-10H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyXJEWZHDJEGWTDL-DTPOWOMPSA-N
MW406.43 g/mol
LogP2.20
Rot. Bonds4

About (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-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-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 127023171) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-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-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID127023171
Molecular FormulaC17H21F3N2O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1CC1CC1
InChIInChI=1S/C15H20N2O2S.C2HF3O2/c18-15-10-19-14-9-16(7-12-2-1-5-20-12)8-13(14)17(15)6-11-3-4-11;3-2(4,5)1(6)7/h1-2,5,11,13-14H,3-4,6-10H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyXJEWZHDJEGWTDL-DTPOWOMPSA-N
XLogP2.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-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-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 127023171) is (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-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-(thiophen-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-(thiophen-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(Cc3cccs3)C[C@H]2N1CC1CC1.
What is the InChIKey of (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is XJEWZHDJEGWTDL-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H20N2O2S.C2HF3O2/c18-15-10-19-14-9-16(7-12-2-1-5-20-12)8-13(14)17(15)6-11-3-4-11;3-2(4,5)1(6)7/h1-2,5,11,13-14H,3-4,6-10H2;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-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-(thiophen-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 406.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-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 127023171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).