2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

C15H18ClN3O3 — CID 56775358

IUPAC2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]21
InChIInChI=1S/C15H18ClN3O3/c16-11-3-1-10(2-4-11)5-18-6-12-13(7-18)22-9-15(21)19(12)8-14(17)20/h1-4,12-13H,5-9H2,(H2,17,20)/t12-,13+/m1/s1
InChIKeyMUTONYWCWDTKRZ-OLZOCXBDSA-N
MW323.78 g/mol
LogP0.24
Rot. Bonds4

About 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (PubChem CID 56775358) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
PubChem CID56775358
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]21
InChIInChI=1S/C15H18ClN3O3/c16-11-3-1-10(2-4-11)5-18-6-12-13(7-18)22-9-15(21)19(12)8-14(17)20/h1-4,12-13H,5-9H2,(H2,17,20)/t12-,13+/m1/s1
InChIKeyMUTONYWCWDTKRZ-OLZOCXBDSA-N
XLogP0.24
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (CID 56775358) is 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.
What is the SMILES notation for 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The InChIKey is MUTONYWCWDTKRZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c16-11-3-1-10(2-4-11)5-18-6-12-13(7-18)22-9-15(21)19(12)8-14(17)20/h1-4,12-13H,5-9H2,(H2,17,20)/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide has a molecular weight of 323.78 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is sourced from PubChem (CID 56775358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).