ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate

C14H20N4O6 — CID 15945550

IUPACethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O6/c1-4-23-14(20)17-7-5-16(6-8-17)13(19)10-11(18(21)22)12(9(2)3)24-15-10/h9H,4-8H2,1-3H3
InChIKeyFXAMUBQQPOPVTR-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.62
Rot. Bonds4

About ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate (PubChem CID 15945550) has the molecular formula C14H20N4O6 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate
PubChem CID15945550
Molecular FormulaC14H20N4O6
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Nameethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O6/c1-4-23-14(20)17-7-5-16(6-8-17)13(19)10-11(18(21)22)12(9(2)3)24-15-10/h9H,4-8H2,1-3H3
InChIKeyFXAMUBQQPOPVTR-UHFFFAOYSA-N
XLogP1.62
TPSA119.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate (CID 15945550) is ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is FXAMUBQQPOPVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6/c1-4-23-14(20)17-7-5-16(6-8-17)13(19)10-11(18(21)22)12(9(2)3)24-15-10/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitro-5-propan-2-yl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 15945550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).