tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate

C14H20N4O6 — CID 122496480

IUPACtert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2noc(C(N)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O6/c1-14(2,3)23-13(20)17-6-4-8(5-7-17)9-10(18(21)22)11(12(15)19)24-16-9/h8H,4-7H2,1-3H3,(H2,15,19)
InChIKeyJOQBDRIRCHQPJJ-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate (PubChem CID 122496480) has the molecular formula C14H20N4O6 and a molecular weight of 340.34 g/mol. Its IUPAC name is tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate
PubChem CID122496480
Molecular FormulaC14H20N4O6
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Nametert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2noc(C(N)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O6/c1-14(2,3)23-13(20)17-6-4-8(5-7-17)9-10(18(21)22)11(12(15)19)24-16-9/h8H,4-7H2,1-3H3,(H2,15,19)
InChIKeyJOQBDRIRCHQPJJ-UHFFFAOYSA-N
XLogP1.80
TPSA141.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate (CID 122496480) is tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2noc(C(N)=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate?
The InChIKey is JOQBDRIRCHQPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6/c1-14(2,3)23-13(20)17-6-4-8(5-7-17)9-10(18(21)22)11(12(15)19)24-16-9/h8H,4-7H2,1-3H3,(H2,15,19).
What are the key properties of tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-carbamoyl-4-nitro-1,2-oxazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 122496480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).