(4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C12H15N3O2 — CID 56774952

IUPAC(4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3cccnc3)C[C@H]2N1
InChIInChI=1S/C12H15N3O2/c16-12-8-17-11-7-15(6-10(11)14-12)5-9-2-1-3-13-4-9/h1-4,10-11H,5-8H2,(H,14,16)/t10-,11+/m1/s1
InChIKeyVTFUTFZGEVAGAT-MNOVXSKESA-N
MW233.27 g/mol
LogP-0.22
Rot. Bonds2

About (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774952) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774952
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name(4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3cccnc3)C[C@H]2N1
InChIInChI=1S/C12H15N3O2/c16-12-8-17-11-7-15(6-10(11)14-12)5-9-2-1-3-13-4-9/h1-4,10-11H,5-8H2,(H,14,16)/t10-,11+/m1/s1
InChIKeyVTFUTFZGEVAGAT-MNOVXSKESA-N
XLogP-0.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774952) is (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3cccnc3)C[C@H]2N1.
What is the InChIKey of (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is VTFUTFZGEVAGAT-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15N3O2/c16-12-8-17-11-7-15(6-10(11)14-12)5-9-2-1-3-13-4-9/h1-4,10-11H,5-8H2,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 233.27 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).