3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid

C8H12N2O4 — CID 45089536

IUPAC3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid
SMILESNC1COC2CCC(C(=O)O)N2C1=O
InChIInChI=1S/C8H12N2O4/c9-4-3-14-6-2-1-5(8(12)13)10(6)7(4)11/h4-6H,1-3,9H2,(H,12,13)
InChIKeyMNHWILNFMRMYOP-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.25
Rot. Bonds1

About 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid

3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid (PubChem CID 45089536) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid
PubChem CID45089536
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid
SMILESNC1COC2CCC(C(=O)O)N2C1=O
InChIInChI=1S/C8H12N2O4/c9-4-3-14-6-2-1-5(8(12)13)10(6)7(4)11/h4-6H,1-3,9H2,(H,12,13)
InChIKeyMNHWILNFMRMYOP-UHFFFAOYSA-N
XLogP-1.25
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid?
The IUPAC name of 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid (CID 45089536) is 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid.
What is the SMILES notation for 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid?
The canonical SMILES for 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid is NC1COC2CCC(C(=O)O)N2C1=O.
What is the InChIKey of 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid?
The InChIKey is MNHWILNFMRMYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c9-4-3-14-6-2-1-5(8(12)13)10(6)7(4)11/h4-6H,1-3,9H2,(H,12,13).
What are the key properties of 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid?
3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid is sourced from PubChem (CID 45089536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).