1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile

C16H21N3O3 — CID 131683522

IUPAC1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESC=CCN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21
InChIInChI=1S/C16H21N3O3/c1-2-7-19-12-8-18(9-13(12)22-10-14(19)20)15(21)16(11-17)5-3-4-6-16/h2,12-13H,1,3-10H2/t12-,13-/m1/s1
InChIKeyIOZCYESCTDUBIY-CHWSQXEVSA-N
MW303.36 g/mol
LogP0.69
Rot. Bonds3

About 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile

1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131683522) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131683522
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESC=CCN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21
InChIInChI=1S/C16H21N3O3/c1-2-7-19-12-8-18(9-13(12)22-10-14(19)20)15(21)16(11-17)5-3-4-6-16/h2,12-13H,1,3-10H2/t12-,13-/m1/s1
InChIKeyIOZCYESCTDUBIY-CHWSQXEVSA-N
XLogP0.69
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (CID 131683522) is 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-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)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is C=CCN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is IOZCYESCTDUBIY-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-7-19-12-8-18(9-13(12)22-10-14(19)20)15(21)16(11-17)5-3-4-6-16/h2,12-13H,1,3-10H2/t12-,13-/m1/s1.
What are the key properties of 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 303.36 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131683522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).