1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone

C14H22N4O3 — CID 120810459

IUPAC1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C14H22N4O3/c1-9-14(10(2)17(3)16-9)21-8-13(19)18-4-5-20-12-7-15-6-11(12)18/h11-12,15H,4-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyQDHJLBRVOAIBRB-NEPJUHHUSA-N
MW294.35 g/mol
LogP-0.39
Rot. Bonds3

About 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone

1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone (PubChem CID 120810459) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
PubChem CID120810459
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C14H22N4O3/c1-9-14(10(2)17(3)16-9)21-8-13(19)18-4-5-20-12-7-15-6-11(12)18/h11-12,15H,4-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyQDHJLBRVOAIBRB-NEPJUHHUSA-N
XLogP-0.39
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone (CID 120810459) is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone.
What is the SMILES notation for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The canonical SMILES for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone is Cc1nn(C)c(C)c1OCC(=O)N1CCO[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The InChIKey is QDHJLBRVOAIBRB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9-14(10(2)17(3)16-9)21-8-13(19)18-4-5-20-12-7-15-6-11(12)18/h11-12,15H,4-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone has a molecular weight of 294.35 g/mol, XLogP of -0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone is sourced from PubChem (CID 120810459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).