tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate

C18H23N3O5 — CID 66893515

IUPACtert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc([N+](=O)[O-])cc3ccoc23)CC1
InChIInChI=1S/C18H23N3O5/c1-18(2,3)26-17(22)20-7-5-19(6-8-20)12-14-11-15(21(23)24)10-13-4-9-25-16(13)14/h4,9-11H,5-8,12H2,1-3H3
InChIKeyCUFQDHHXMRKIRL-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate (PubChem CID 66893515) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate
PubChem CID66893515
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc([N+](=O)[O-])cc3ccoc23)CC1
InChIInChI=1S/C18H23N3O5/c1-18(2,3)26-17(22)20-7-5-19(6-8-20)12-14-11-15(21(23)24)10-13-4-9-25-16(13)14/h4,9-11H,5-8,12H2,1-3H3
InChIKeyCUFQDHHXMRKIRL-UHFFFAOYSA-N
XLogP3.39
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.39
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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Related Compounds

tert-butyl 4-[(2-methoxycarbonylfuran-3-yl)methyl]piperazine-1-carboxylate
CID 78857882
tert-butyl 4-[[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773227
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-[(8-hydroxy-7-nitroquinolin-3-yl)methyl]piperazine-1-carboxylate
CID 166150226
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate (CID 66893515) is tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc([N+](=O)[O-])cc3ccoc23)CC1.
What is the InChIKey of tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate?
The InChIKey is CUFQDHHXMRKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-18(2,3)26-17(22)20-7-5-19(6-8-20)12-14-11-15(21(23)24)10-13-4-9-25-16(13)14/h4,9-11H,5-8,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66893515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).