tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate

C18H27N3O5S — CID 174321283

IUPACtert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCNSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-18(2,3)26-17(22)20-11-8-15(9-12-20)25-13-10-19-27-16-6-4-14(5-7-16)21(23)24/h4-7,15,19H,8-13H2,1-3H3
InChIKeyVQJPJKOTQHNMDW-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate (PubChem CID 174321283) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate
PubChem CID174321283
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCNSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-18(2,3)26-17(22)20-11-8-15(9-12-20)25-13-10-19-27-16-6-4-14(5-7-16)21(23)24/h4-7,15,19H,8-13H2,1-3H3
InChIKeyVQJPJKOTQHNMDW-UHFFFAOYSA-N
XLogP3.61
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
CID 174321365
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate
CID 107252389
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyacetate
CID 6987532
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethylamino]butanoic acid
CID 107252354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate (CID 174321283) is tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCNSc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate?
The InChIKey is VQJPJKOTQHNMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-18(2,3)26-17(22)20-11-8-15(9-12-20)25-13-10-19-27-16-6-4-14(5-7-16)21(23)24/h4-7,15,19H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 174321283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).