(7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

C12H15N3O2 — CID 141444428

IUPAC(7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESNc1ccc([C@H]2C[C@H]3COCC(=O)N3C2)cn1
InChIInChI=1S/C12H15N3O2/c13-11-2-1-8(4-14-11)9-3-10-6-17-7-12(16)15(10)5-9/h1-2,4,9-10H,3,5-7H2,(H2,13,14)/t9-,10-/m0/s1
InChIKeyKUIIUQAAOFTOHD-UWVGGRQHSA-N
MW233.27 g/mol
LogP0.38
Rot. Bonds1

About (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

(7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (PubChem CID 141444428) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
PubChem CID141444428
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name(7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESNc1ccc([C@H]2C[C@H]3COCC(=O)N3C2)cn1
InChIInChI=1S/C12H15N3O2/c13-11-2-1-8(4-14-11)9-3-10-6-17-7-12(16)15(10)5-9/h1-2,4,9-10H,3,5-7H2,(H2,13,14)/t9-,10-/m0/s1
InChIKeyKUIIUQAAOFTOHD-UWVGGRQHSA-N
XLogP0.38
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (CID 141444428) is (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is Nc1ccc([C@H]2C[C@H]3COCC(=O)N3C2)cn1.
What is the InChIKey of (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The InChIKey is KUIIUQAAOFTOHD-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-11-2-1-8(4-14-11)9-3-10-6-17-7-12(16)15(10)5-9/h1-2,4,9-10H,3,5-7H2,(H2,13,14)/t9-,10-/m0/s1.
What are the key properties of (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
(7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one has a molecular weight of 233.27 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(6-amino-3-pyridinyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 141444428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).