(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C14H20N2O — CID 90339232

IUPAC(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1
InChIInChI=1S/C14H20N2O/c1-15-10-13-14(11-15)17-8-7-16(13)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyMXNIPCURXJJIKP-ZIAGYGMSSA-N
MW232.33 g/mol
LogP1.20
Rot. Bonds2

About (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 90339232) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID90339232
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1
InChIInChI=1S/C14H20N2O/c1-15-10-13-14(11-15)17-8-7-16(13)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyMXNIPCURXJJIKP-ZIAGYGMSSA-N
XLogP1.20
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-benzyl-6-(4,6-dimethylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71919430
4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133490506
4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383
(4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124739757
(4aR,7aS)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 98873475
4-benzyl-N-(2-methylcyclopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 71970355
(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97320851
[(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
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
4-benzyl-6-(6-ethyl-5-fluoropyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133420207

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 90339232) is (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1.
What is the InChIKey of (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is MXNIPCURXJJIKP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20N2O/c1-15-10-13-14(11-15)17-8-7-16(13)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 232.33 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 90339232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).