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

C21H32N4O4 — CID 11632794

IUPACtert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C21H32N4O4/c1-21(2,3)29-20(26)24-9-7-17(8-10-24)16-22-11-13-23(14-12-22)18-5-4-6-19(15-18)25(27)28/h4-6,15,17H,7-14,16H2,1-3H3
InChIKeyNYAWLGNBQYOELV-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.36
Rot. Bonds4

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

tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 11632794) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID11632794
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nametert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C21H32N4O4/c1-21(2,3)29-20(26)24-9-7-17(8-10-24)16-22-11-13-23(14-12-22)18-5-4-6-19(15-18)25(27)28/h4-6,15,17H,7-14,16H2,1-3H3
InChIKeyNYAWLGNBQYOELV-UHFFFAOYSA-N
XLogP3.36
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 11632794) is tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is NYAWLGNBQYOELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-21(2,3)29-20(26)24-9-7-17(8-10-24)16-22-11-13-23(14-12-22)18-5-4-6-19(15-18)25(27)28/h4-6,15,17H,7-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11632794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).