[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone

C20H21N3O5 — CID 98878257

IUPAC[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1O)N1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1
InChIInChI=1S/C20H21N3O5/c24-18-10-15(23(26)27)6-7-16(18)20(25)22-12-17-19(13-22)28-9-8-21(17)11-14-4-2-1-3-5-14/h1-7,10,17,19,24H,8-9,11-13H2/t17-,19-/m1/s1
InChIKeyLBQFUTSLHKWBGQ-IEBWSBKVSA-N
MW383.40 g/mol
LogP2.03
Rot. Bonds4

About [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone

[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone (PubChem CID 98878257) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone
PubChem CID98878257
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1O)N1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1
InChIInChI=1S/C20H21N3O5/c24-18-10-15(23(26)27)6-7-16(18)20(25)22-12-17-19(13-22)28-9-8-21(17)11-14-4-2-1-3-5-14/h1-7,10,17,19,24H,8-9,11-13H2/t17-,19-/m1/s1
InChIKeyLBQFUTSLHKWBGQ-IEBWSBKVSA-N
XLogP2.03
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97002306
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97066356
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-thiophen-2-ylmethanone
CID 71970238
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone
CID 71970205
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone
CID 98775878
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 97066807
4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133362943
(4aS,7aS)-4-benzyl-N-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97082326
4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133362967

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone?
The IUPAC name of [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone (CID 98878257) is [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone.
What is the SMILES notation for [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone?
The canonical SMILES for [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1O)N1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1.
What is the InChIKey of [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone?
The InChIKey is LBQFUTSLHKWBGQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-18-10-15(23(26)27)6-7-16(18)20(25)22-12-17-19(13-22)28-9-8-21(17)11-14-4-2-1-3-5-14/h1-7,10,17,19,24H,8-9,11-13H2/t17-,19-/m1/s1.
What are the key properties of [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone?
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone has a molecular weight of 383.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone is sourced from PubChem (CID 98878257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).