2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

C15H22F3N3O5 — CID 127022560

IUPAC2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)C3CC3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3.C2HF3O2/c1-14-12(17)8-15-4-5-19-11-7-16(6-10(11)15)13(18)9-2-3-9;3-2(4,5)1(6)7/h9-11H,2-8H2,1H3,(H,14,17);(H,6,7)/t10-,11+;/m1./s1
InChIKeyDECBVCXPALFFMD-DHXVBOOMSA-N
MW381.35 g/mol
LogP-0.31
Rot. Bonds3

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

2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127022560) has the molecular formula C15H22F3N3O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127022560
Molecular FormulaC15H22F3N3O5
Molecular Weight381.35 g/mol
Exact Mass381.15
IUPAC Name2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)C3CC3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3.C2HF3O2/c1-14-12(17)8-15-4-5-19-11-7-16(6-10(11)15)13(18)9-2-3-9;3-2(4,5)1(6)7/h9-11H,2-8H2,1H3,(H,14,17);(H,6,7)/t10-,11+;/m1./s1
InChIKeyDECBVCXPALFFMD-DHXVBOOMSA-N
XLogP-0.31
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 127022560) is 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)CN1CCO[C@H]2CN(C(=O)C3CC3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is DECBVCXPALFFMD-DHXVBOOMSA-N. The full InChI is InChI=1S/C13H21N3O3.C2HF3O2/c1-14-12(17)8-15-4-5-19-11-7-16(6-10(11)15)13(18)9-2-3-9;3-2(4,5)1(6)7/h9-11H,2-8H2,1H3,(H,14,17);(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 381.35 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).