aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

C15H21N3O3 — CID 144973576

IUPACaniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCC1COC2CCC(C(N)=O)N2C1=O.Nc1ccccc1
InChIInChI=1S/C9H14N2O3.C6H7N/c1-5-4-14-7-3-2-6(8(10)12)11(7)9(5)13;7-6-4-2-1-3-5-6/h5-7H,2-4H2,1H3,(H2,10,12);1-5H,7H2
InChIKeyGHQIPURMZRPXLE-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.72
Rot. Bonds1

About aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (PubChem CID 144973576) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.

Molecular Properties

Compound Nameaniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
PubChem CID144973576
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameaniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCC1COC2CCC(C(N)=O)N2C1=O.Nc1ccccc1
InChIInChI=1S/C9H14N2O3.C6H7N/c1-5-4-14-7-3-2-6(8(10)12)11(7)9(5)13;7-6-4-2-1-3-5-6/h5-7H,2-4H2,1H3,(H2,10,12);1-5H,7H2
InChIKeyGHQIPURMZRPXLE-UHFFFAOYSA-N
XLogP0.72
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The IUPAC name of aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (CID 144973576) is aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.
What is the SMILES notation for aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The canonical SMILES for aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is CC1COC2CCC(C(N)=O)N2C1=O.Nc1ccccc1.
What is the InChIKey of aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The InChIKey is GHQIPURMZRPXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3.C6H7N/c1-5-4-14-7-3-2-6(8(10)12)11(7)9(5)13;7-6-4-2-1-3-5-6/h5-7H,2-4H2,1H3,(H2,10,12);1-5H,7H2.
What are the key properties of aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 144973576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).