(4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H18N2O3 — CID 56775190

IUPAC(4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(C1CC1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H18N2O3/c19-15-10-21-14-9-17(16(20)11-6-7-11)8-13(14)18(15)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2/t13-,14+/m1/s1
InChIKeyCPBINTFHGVQVOO-KGLIPLIRSA-N
MW286.33 g/mol
LogP1.04
Rot. Bonds2

About (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775190) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775190
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(C1CC1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H18N2O3/c19-15-10-21-14-9-17(16(20)11-6-7-11)8-13(14)18(15)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2/t13-,14+/m1/s1
InChIKeyCPBINTFHGVQVOO-KGLIPLIRSA-N
XLogP1.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775190) is (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(C1CC1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is CPBINTFHGVQVOO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-15-10-21-14-9-17(16(20)11-6-7-11)8-13(14)18(15)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 286.33 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(cyclopropanecarbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).