tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate

C18H26N4O4 — CID 166143206

IUPACtert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(23)21-12-16(13-21)20-10-8-19(9-11-20)14-4-6-15(7-5-14)22(24)25/h4-7,16H,8-13H2,1-3H3
InChIKeyOMMAFENUDFODSK-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 166143206) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
PubChem CID166143206
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(23)21-12-16(13-21)20-10-8-19(9-11-20)14-4-6-15(7-5-14)22(24)25/h4-7,16H,8-13H2,1-3H3
InChIKeyOMMAFENUDFODSK-UHFFFAOYSA-N
XLogP2.34
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281284
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate (CID 166143206) is tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is OMMAFENUDFODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(2,3)26-17(23)21-12-16(13-21)20-10-8-19(9-11-20)14-4-6-15(7-5-14)22(24)25/h4-7,16H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166143206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).