(4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C20H22N2O3 — CID 110131236

IUPAC(4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(Cc3ccc(O)cc3)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H22N2O3/c23-17-8-6-16(7-9-17)10-21-12-18-19(13-21)25-14-20(24)22(18)11-15-4-2-1-3-5-15/h1-9,18-19,23H,10-14H2/t18-,19-/m1/s1
InChIKeyGGTWEVMNTXUUPT-RTBURBONSA-N
MW338.41 g/mol
LogP2.00
Rot. Bonds4

About (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110131236) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110131236
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(Cc3ccc(O)cc3)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H22N2O3/c23-17-8-6-16(7-9-17)10-21-12-18-19(13-21)25-14-20(24)22(18)11-15-4-2-1-3-5-15/h1-9,18-19,23H,10-14H2/t18-,19-/m1/s1
InChIKeyGGTWEVMNTXUUPT-RTBURBONSA-N
XLogP2.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110131236) is (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CN(Cc3ccc(O)cc3)C[C@H]2N1Cc1ccccc1.
What is the InChIKey of (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is GGTWEVMNTXUUPT-RTBURBONSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-17-8-6-16(7-9-17)10-21-12-18-19(13-21)25-14-20(24)22(18)11-15-4-2-1-3-5-15/h1-9,18-19,23H,10-14H2/t18-,19-/m1/s1.
What are the key properties of (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 338.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110131236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).