4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile

C14H15N3O2 — CID 56774939

IUPAC4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H]3OCC(=O)N[C@@H]3C2)cc1
InChIInChI=1S/C14H15N3O2/c15-5-10-1-3-11(4-2-10)6-17-7-12-13(8-17)19-9-14(18)16-12/h1-4,12-13H,6-9H2,(H,16,18)/t12-,13+/m1/s1
InChIKeyOOLSLEOGOKXLIA-OLZOCXBDSA-N
MW257.29 g/mol
LogP0.26
Rot. Bonds2

About 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile

4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile (PubChem CID 56774939) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile
PubChem CID56774939
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H]3OCC(=O)N[C@@H]3C2)cc1
InChIInChI=1S/C14H15N3O2/c15-5-10-1-3-11(4-2-10)6-17-7-12-13(8-17)19-9-14(18)16-12/h1-4,12-13H,6-9H2,(H,16,18)/t12-,13+/m1/s1
InChIKeyOOLSLEOGOKXLIA-OLZOCXBDSA-N
XLogP0.26
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile (CID 56774939) is 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile is N#Cc1ccc(CN2C[C@@H]3OCC(=O)N[C@@H]3C2)cc1.
What is the InChIKey of 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile?
The InChIKey is OOLSLEOGOKXLIA-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-5-10-1-3-11(4-2-10)6-17-7-12-13(8-17)19-9-14(18)16-12/h1-4,12-13H,6-9H2,(H,16,18)/t12-,13+/m1/s1.
What are the key properties of 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile?
4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 56774939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).