tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate

C17H21N3O6 — CID 170729636

IUPACtert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])C(=O)OC3)CC1
InChIInChI=1S/C17H21N3O6/c1-17(2,3)26-16(22)19-6-4-18(5-7-19)13-8-11-10-25-15(21)12(11)9-14(13)20(23)24/h8-9H,4-7,10H2,1-3H3
InChIKeyDGFAACZEYAQFSG-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate

tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate (PubChem CID 170729636) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate
PubChem CID170729636
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nametert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])C(=O)OC3)CC1
InChIInChI=1S/C17H21N3O6/c1-17(2,3)26-16(22)19-6-4-18(5-7-19)13-8-11-10-25-15(21)12(11)9-14(13)20(23)24/h8-9H,4-7,10H2,1-3H3
InChIKeyDGFAACZEYAQFSG-UHFFFAOYSA-N
XLogP2.32
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
CID 162059221
tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
CID 162407259
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168992399
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline
CID 161307222
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate
CID 171059417
tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
CID 67550719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate (CID 170729636) is tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])C(=O)OC3)CC1.
What is the InChIKey of tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate?
The InChIKey is DGFAACZEYAQFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-17(2,3)26-16(22)19-6-4-18(5-7-19)13-8-11-10-25-15(21)12(11)9-14(13)20(23)24/h8-9H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 170729636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).