tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate

C15H22N4O5 — CID 59613110

IUPACtert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O5/c1-15(2,3)24-14(20)18-9-7-17(8-10-18)12-6-5-11(19(21)22)13(16-12)23-4/h5-6H,7-10H2,1-4H3
InChIKeyUINJNAUKOMCBSF-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 59613110) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID59613110
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Nametert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O5/c1-15(2,3)24-14(20)18-9-7-17(8-10-18)12-6-5-11(19(21)22)13(16-12)23-4/h5-6H,7-10H2,1-4H3
InChIKeyUINJNAUKOMCBSF-UHFFFAOYSA-N
XLogP2.06
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.06
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 tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 59613110) is tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate is COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is UINJNAUKOMCBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-15(2,3)24-14(20)18-9-7-17(8-10-18)12-6-5-11(19(21)22)13(16-12)23-4/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 59613110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).