(4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H26N2O3 — CID 56775231

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCC(CC)C(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C16H26N2O3/c1-3-12(4-2)16(20)17-8-13-14(9-17)21-10-15(19)18(13)7-11-5-6-11/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyOVIKPMPJYZXQPH-KGLIPLIRSA-N
MW294.39 g/mol
LogP1.27
Rot. Bonds5

About (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775231) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775231
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCC(CC)C(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C16H26N2O3/c1-3-12(4-2)16(20)17-8-13-14(9-17)21-10-15(19)18(13)7-11-5-6-11/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyOVIKPMPJYZXQPH-KGLIPLIRSA-N
XLogP1.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775231) is (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CCC(CC)C(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is OVIKPMPJYZXQPH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-12(4-2)16(20)17-8-13-14(9-17)21-10-15(19)18(13)7-11-5-6-11/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 294.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).