Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine

C16H25N3O4 — CID 174635518

IUPACtert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
SMILESCC1=C(C=CC(=C1)N2CCNCC2)[N+](=O)[O-].CC(C)(C)OC=O
InChIInChI=1S/C11H15N3O2.C5H10O2/c1-9-8-10(2-3-11(9)14(15)16)13-6-4-12-5-7-13;1-5(2,3)7-4-6/h2-3,8,12H,4-7H2,1H3;4H,1-3H3
InChIKeyFBOZJOFOAXCVBE-UHFFFAOYSA-N
MW323.39 g/mol
LogP—
Rot. Bonds3

About Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine

Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine (PubChem CID 174635518) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound NameTert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
PubChem CID174635518
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
SMILESCC1=C(C=CC(=C1)N2CCNCC2)[N+](=O)[O-].CC(C)(C)OC=O
InChIInChI=1S/C11H15N3O2.C5H10O2/c1-9-8-10(2-3-11(9)14(15)16)13-6-4-12-5-7-13;1-5(2,3)7-4-6/h2-3,8,12H,4-7H2,1H3;4H,1-3H3
InChIKeyFBOZJOFOAXCVBE-UHFFFAOYSA-N
XLogP—
TPSA87.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity309

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine?
The IUPAC name of Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine (CID 174635518) is tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine.
What is the SMILES notation for Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine?
The canonical SMILES for Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine is CC1=C(C=CC(=C1)N2CCNCC2)[N+](=O)[O-].CC(C)(C)OC=O.
What is the InChIKey of Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine?
The InChIKey is FBOZJOFOAXCVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C5H10O2/c1-9-8-10(2-3-11(9)14(15)16)13-6-4-12-5-7-13;1-5(2,3)7-4-6/h2-3,8,12H,4-7H2,1H3;4H,1-3H3.
What are the key properties of Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine?
Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine has a molecular weight of 323.39 g/mol, XLogP of not available, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 174635518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).