[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone

C16H22N2O3 — CID 124798189

IUPAC[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
SMILESCOCCN1CCO[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]21
InChIInChI=1S/C16H22N2O3/c1-20-9-7-17-8-10-21-15-12-18(11-14(15)17)16(19)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyXRFNERLCBIIIOI-LSDHHAIUSA-N
MW290.36 g/mol
LogP0.86
Rot. Bonds4

About [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone

[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone (PubChem CID 124798189) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
PubChem CID124798189
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
SMILESCOCCN1CCO[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]21
InChIInChI=1S/C16H22N2O3/c1-20-9-7-17-8-10-21-15-12-18(11-14(15)17)16(19)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyXRFNERLCBIIIOI-LSDHHAIUSA-N
XLogP0.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone
CID 131687580
[(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
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 98896974
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98895145
[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,3-oxazol-5-yl)methanone
CID 155858247
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone
CID 98896809
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone
CID 97377475
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-thiophen-2-ylmethanone
CID 71970238
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
(4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98896625

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone?
The IUPAC name of [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone (CID 124798189) is [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone.
What is the SMILES notation for [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone?
The canonical SMILES for [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone is COCCN1CCO[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone?
The InChIKey is XRFNERLCBIIIOI-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-9-7-17-8-10-21-15-12-18(11-14(15)17)16(19)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone?
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone has a molecular weight of 290.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone is sourced from PubChem (CID 124798189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).