2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide

C17H24N4O4 — CID 131689963

IUPAC2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21
InChIInChI=1S/C17H24N4O4/c1-19(2)14(22)9-21-12-7-20(8-13(12)25-10-15(21)23)16(24)17(11-18)5-3-4-6-17/h12-13H,3-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyGIIBFPINQGYGQC-CHWSQXEVSA-N
MW348.40 g/mol
LogP-0.40
Rot. Bonds3

About 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide

2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide (PubChem CID 131689963) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
PubChem CID131689963
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21
InChIInChI=1S/C17H24N4O4/c1-19(2)14(22)9-21-12-7-20(8-13(12)25-10-15(21)23)16(24)17(11-18)5-3-4-6-17/h12-13H,3-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyGIIBFPINQGYGQC-CHWSQXEVSA-N
XLogP-0.40
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide (CID 131689963) is 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide?
The InChIKey is GIIBFPINQGYGQC-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-19(2)14(22)9-21-12-7-20(8-13(12)25-10-15(21)23)16(24)17(11-18)5-3-4-6-17/h12-13H,3-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide?
2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide has a molecular weight of 348.40 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-6-(1-cyanocyclopentanecarbonyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 131689963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).