tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate

C16H23BrN2O3S — CID 58817703

IUPACtert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
SMILESCc1cc(Br)c(/C(=N/O)C2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C16H23BrN2O3S/c1-10-9-12(17)14(23-10)13(18-21)11-5-7-19(8-6-11)15(20)22-16(2,3)4/h9,11,21H,5-8H2,1-4H3/b18-13+
InChIKeyLGXQGFINPVFDBJ-QGOAFFKASA-N
MW403.34 g/mol
LogP4.64
Rot. Bonds2

About tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate (PubChem CID 58817703) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
PubChem CID58817703
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Nametert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
SMILESCc1cc(Br)c(/C(=N/O)C2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C16H23BrN2O3S/c1-10-9-12(17)14(23-10)13(18-21)11-5-7-19(8-6-11)15(20)22-16(2,3)4/h9,11,21H,5-8H2,1-4H3/b18-13+
InChIKeyLGXQGFINPVFDBJ-QGOAFFKASA-N
XLogP4.64
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate (CID 58817703) is tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate is Cc1cc(Br)c(/C(=N/O)C2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The InChIKey is LGXQGFINPVFDBJ-QGOAFFKASA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-10-9-12(17)14(23-10)13(18-21)11-5-7-19(8-6-11)15(20)22-16(2,3)4/h9,11,21H,5-8H2,1-4H3/b18-13+.
What are the key properties of tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate has a molecular weight of 403.34 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58817703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).