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

C19H25F3N2O5S — CID 127023865

IUPAC1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccs1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-17(9-14-4-2-8-23-14)19-11-15-16(12-19)22-7-5-18(15)10-13-3-1-6-21-13;3-2(4,5)1(6)7/h2,4,8,13,15-16H,1,3,5-7,9-12H2;(H,6,7)/t13?,15-,16+;/m1./s1
InChIKeyICSHKKPHMAXAGF-WEQYDNIBSA-N
MW450.48 g/mol
LogP2.01
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-thiophen-2-ylethanone;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-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023865) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 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-thiophen-2-ylethanone;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-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023865
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccs1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-17(9-14-4-2-8-23-14)19-11-15-16(12-19)22-7-5-18(15)10-13-3-1-6-21-13;3-2(4,5)1(6)7/h2,4,8,13,15-16H,1,3,5-7,9-12H2;(H,6,7)/t13?,15-,16+;/m1./s1
InChIKeyICSHKKPHMAXAGF-WEQYDNIBSA-N
XLogP2.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-thiophen-2-ylethanone;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-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 127023865) is 1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;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-thiophen-2-ylethanone;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-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccs1)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-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ICSHKKPHMAXAGF-WEQYDNIBSA-N. The full InChI is InChI=1S/C17H24N2O3S.C2HF3O2/c20-17(9-14-4-2-8-23-14)19-11-15-16(12-19)22-7-5-18(15)10-13-3-1-6-21-13;3-2(4,5)1(6)7/h2,4,8,13,15-16H,1,3,5-7,9-12H2;(H,6,7)/t13?,15-,16+;/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-thiophen-2-ylethanone;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-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).