1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C14H21N3O4 — CID 115948648

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(CC2CN3CCCC3CO2)C1=O
InChIInChI=1S/C14H21N3O4/c1-14(2)11(18)15-13(20)17(12(14)19)7-10-6-16-5-3-4-9(16)8-21-10/h9-10H,3-8H2,1-2H3,(H,15,18,20)
InChIKeyHWQKULKREFFFLI-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.05
Rot. Bonds2

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 115948648) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID115948648
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(CC2CN3CCCC3CO2)C1=O
InChIInChI=1S/C14H21N3O4/c1-14(2)11(18)15-13(20)17(12(14)19)7-10-6-16-5-3-4-9(16)8-21-10/h9-10H,3-8H2,1-2H3,(H,15,18,20)
InChIKeyHWQKULKREFFFLI-UHFFFAOYSA-N
XLogP-0.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(methylamino)pyrrolidin-2-one
CID 79071121
3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79077121
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-propylpiperazine-2,5-dione
CID 79071094
3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79072001
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-ethyl-2-propan-2-ylimidazolidin-4-one
CID 83268859
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 79077642
2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79083432
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione
CID 81335237
methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate
CID 112581577

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 115948648) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(CC2CN3CCCC3CO2)C1=O.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is HWQKULKREFFFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2)11(18)15-13(20)17(12(14)19)7-10-6-16-5-3-4-9(16)8-21-10/h9-10H,3-8H2,1-2H3,(H,15,18,20).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 295.34 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115948648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).