1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone

C14H19N3O6 — CID 20864790

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1onc(C(=O)N2CCC3(CC2)OCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O6/c1-9(2)12-11(17(19)20)10(15-23-12)13(18)16-5-3-14(4-6-16)21-7-8-22-14/h9H,3-8H2,1-2H3
InChIKeyZRFICJXWOSQPLU-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.69
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 20864790) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID20864790
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1onc(C(=O)N2CCC3(CC2)OCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O6/c1-9(2)12-11(17(19)20)10(15-23-12)13(18)16-5-3-14(4-6-16)21-7-8-22-14/h9H,3-8H2,1-2H3
InChIKeyZRFICJXWOSQPLU-UHFFFAOYSA-N
XLogP1.69
TPSA107.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]piperidine-4-carboxamide
CID 16187486
(2,6-Dimethylpiperidino)(5-methyl-4-nitro-3-isoxazolyl)methanone
CID 12004924
1-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]piperidine
CID 12004944
N-cyclopentyl-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 16188048
1-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]azepane
CID 16188051
4-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]morpholine
CID 16188054
4-[(5-Methyl-4-nitroisoxazol-3-yl)carbonyl]morpholine
CID 16188083
Ethyl 4-[(5-isopropyl-4-nitroisoxazol-3-yl)carbonyl]piperazine-1-carboxylate
CID 15945550
2-Ethyl-1-[(5-isopropyl-4-nitroisoxazol-3-yl)carbonyl]piperidine
CID 12004548
1-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]-2-methylpiperidine
CID 12004941
N-cyclohexyl-5-isopropyl-N-methyl-4-nitroisoxazole-3-carboxamide
CID 16187485
N-cyclohexyl-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 16188049

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone (CID 20864790) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone is CC(C)c1onc(C(=O)N2CCC3(CC2)OCCO3)c1[N+](=O)[O-].
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is ZRFICJXWOSQPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-9(2)12-11(17(19)20)10(15-23-12)13(18)16-5-3-14(4-6-16)21-7-8-22-14/h9H,3-8H2,1-2H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 325.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 20864790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).