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

C18H24F3N3O5 — CID 155846628

IUPAC[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc[nH]1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1
InChIInChI=1S/C16H23N3O3.C2HF3O2/c20-16(13-4-1-5-17-13)19-10-14-15(11-19)22-8-6-18(14)9-12-3-2-7-21-12;3-2(4,5)1(6)7/h1,4-5,12,14-15,17H,2-3,6-11H2;(H,6,7)/t12?,14-,15+;/m1./s1
InChIKeyBNLCTDAJSZXTOZ-ZLADKUJESA-N
MW419.40 g/mol
LogP1.35
Rot. Bonds3

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

[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155846628) has the molecular formula C18H24F3N3O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155846628
Molecular FormulaC18H24F3N3O5
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc[nH]1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1
InChIInChI=1S/C16H23N3O3.C2HF3O2/c20-16(13-4-1-5-17-13)19-10-14-15(11-19)22-8-6-18(14)9-12-3-2-7-21-12;3-2(4,5)1(6)7/h1,4-5,12,14-15,17H,2-3,6-11H2;(H,6,7)/t12?,14-,15+;/m1./s1
InChIKeyBNLCTDAJSZXTOZ-ZLADKUJESA-N
XLogP1.35
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155846628) is [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc[nH]1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BNLCTDAJSZXTOZ-ZLADKUJESA-N. The full InChI is InChI=1S/C16H23N3O3.C2HF3O2/c20-16(13-4-1-5-17-13)19-10-14-15(11-19)22-8-6-18(14)9-12-3-2-7-21-12;3-2(4,5)1(6)7/h1,4-5,12,14-15,17H,2-3,6-11H2;(H,6,7)/t12?,14-,15+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).