ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate

C14H19N3O4 — CID 79096388

IUPACethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CN3CCCC3CO2)[nH]c1=O
InChIInChI=1S/C14H19N3O4/c1-2-20-14(19)10-6-15-12(16-13(10)18)11-7-17-5-3-4-9(17)8-21-11/h6,9,11H,2-5,7-8H2,1H3,(H,15,16,18)
InChIKeySCRIQWUSWFTMIM-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.48
Rot. Bonds3

About ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 79096388) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID79096388
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nameethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CN3CCCC3CO2)[nH]c1=O
InChIInChI=1S/C14H19N3O4/c1-2-20-14(19)10-6-15-12(16-13(10)18)11-7-17-5-3-4-9(17)8-21-11/h6,9,11H,2-5,7-8H2,1H3,(H,15,16,18)
InChIKeySCRIQWUSWFTMIM-UHFFFAOYSA-N
XLogP0.48
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 79096388) is ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2CN3CCCC3CO2)[nH]c1=O.
What is the InChIKey of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is SCRIQWUSWFTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-20-14(19)10-6-15-12(16-13(10)18)11-7-17-5-3-4-9(17)8-21-11/h6,9,11H,2-5,7-8H2,1H3,(H,15,16,18).
What are the key properties of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 79096388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).