tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate

C15H21N3O4S — CID 135198671

IUPACtert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(S)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O4S/c1-15(2,3)22-14(19)17-8-6-16(7-9-17)11-4-5-13(23)12(10-11)18(20)21/h4-5,10,23H,6-9H2,1-3H3
InChIKeyUFTLOGWKLIUVIM-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate

tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate (PubChem CID 135198671) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
PubChem CID135198671
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nametert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(S)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O4S/c1-15(2,3)22-14(19)17-8-6-16(7-9-17)11-4-5-13(23)12(10-11)18(20)21/h4-5,10,23H,6-9H2,1-3H3
InChIKeyUFTLOGWKLIUVIM-UHFFFAOYSA-N
XLogP2.94
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid
CID 174372630
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 59452658
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate (CID 135198671) is tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(S)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate?
The InChIKey is UFTLOGWKLIUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-15(2,3)22-14(19)17-8-6-16(7-9-17)11-4-5-13(23)12(10-11)18(20)21/h4-5,10,23H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 135198671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).