tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate

C15H21N3O4 — CID 3380696

IUPACtert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-4-6-13(7-5-12)18(20)21/h4-7H,8-11H2,1-3H3
InChIKeyMGYCIJUTYLUYJM-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate

tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 3380696) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate
PubChem CID3380696
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nametert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-4-6-13(7-5-12)18(20)21/h4-7H,8-11H2,1-3H3
InChIKeyMGYCIJUTYLUYJM-UHFFFAOYSA-N
XLogP2.65
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate (CID 3380696) is tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is MGYCIJUTYLUYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-4-6-13(7-5-12)18(20)21/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 3380696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).