1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

C15H26F3N3O5 — CID 171694381

IUPAC1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@@H]2OCCN(CCN(C)C)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H25N3O3.C2HF3O2/c1-14(2)4-5-15-6-7-19-12-9-16(8-11(12)15)13(17)10-18-3;3-2(4,5)1(6)7/h11-12H,4-10H2,1-3H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyWEBXOWSBLPWXKE-LYCTWNKOSA-N
MW385.38 g/mol
LogP-0.26
Rot. Bonds5

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

1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 171694381) has the molecular formula C15H26F3N3O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID171694381
Molecular FormulaC15H26F3N3O5
Molecular Weight385.38 g/mol
Exact Mass385.18
IUPAC Name1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@@H]2OCCN(CCN(C)C)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H25N3O3.C2HF3O2/c1-14(2)4-5-15-6-7-19-12-9-16(8-11(12)15)13(17)10-18-3;3-2(4,5)1(6)7/h11-12H,4-10H2,1-3H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyWEBXOWSBLPWXKE-LYCTWNKOSA-N
XLogP-0.26
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837757
2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155841383
1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155847807
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830291
1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone
CID 155878520
(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155875347
1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869859
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155845262
1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
CID 118745816
(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid
CID 155875346
1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131684150

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 171694381) is 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1C[C@@H]2OCCN(CCN(C)C)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WEBXOWSBLPWXKE-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H25N3O3.C2HF3O2/c1-14(2)4-5-15-6-7-19-12-9-16(8-11(12)15)13(17)10-18-3;3-2(4,5)1(6)7/h11-12H,4-10H2,1-3H3;(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 385.38 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).