1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile

C15H21N3O3 — CID 131684250

IUPAC1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESCCN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21
InChIInChI=1S/C15H21N3O3/c1-2-18-11-7-17(8-12(11)21-9-13(18)19)14(20)15(10-16)5-3-4-6-15/h11-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyWBMYLOBZVQKUEM-VXGBXAGGSA-N
MW291.35 g/mol
LogP0.53
Rot. Bonds2

About 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile

1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131684250) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131684250
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESCCN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21
InChIInChI=1S/C15H21N3O3/c1-2-18-11-7-17(8-12(11)21-9-13(18)19)14(20)15(10-16)5-3-4-6-15/h11-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyWBMYLOBZVQKUEM-VXGBXAGGSA-N
XLogP0.53
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (CID 131684250) is 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is CCN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is WBMYLOBZVQKUEM-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-18-11-7-17(8-12(11)21-9-13(18)19)14(20)15(10-16)5-3-4-6-15/h11-12H,2-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 291.35 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-4-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131684250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).