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

C18H23F3N2O4S — CID 127022747

IUPAC1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c19-16(7-13-3-6-21-11-13)18-9-14-15(10-18)20-5-4-17(14)8-12-1-2-12;3-2(4,5)1(6)7/h3,6,11-12,14-15H,1-2,4-5,7-10H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyCFUPZPYQJBVAGS-LIOBNPLQSA-N
MW420.45 g/mol
LogP2.25
Rot. Bonds4

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

1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022747) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127022747
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c19-16(7-13-3-6-21-11-13)18-9-14-15(10-18)20-5-4-17(14)8-12-1-2-12;3-2(4,5)1(6)7/h3,6,11-12,14-15H,1-2,4-5,7-10H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyCFUPZPYQJBVAGS-LIOBNPLQSA-N
XLogP2.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.25
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-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 127022747) is 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccsc1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CFUPZPYQJBVAGS-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H22N2O2S.C2HF3O2/c19-16(7-13-3-6-21-11-13)18-9-14-15(10-18)20-5-4-17(14)8-12-1-2-12;3-2(4,5)1(6)7/h3,6,11-12,14-15H,1-2,4-5,7-10H2;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.45 g/mol, XLogP of 2.25, 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-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).