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

C15H21BrN2O3S — CID 87460387

IUPACtert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C(=N\O)c2sccc2Br)CC1
InChIInChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-7-4-10(5-8-18)12(17-20)13-11(16)6-9-22-13/h6,9-10,20H,4-5,7-8H2,1-3H3/b17-12+
InChIKeyINOPDGAGFZGJJA-SFQUDFHCSA-N
MW389.32 g/mol
LogP4.34
Rot. Bonds2

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

tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate (PubChem CID 87460387) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
PubChem CID87460387
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Nametert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C(=N\O)c2sccc2Br)CC1
InChIInChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-7-4-10(5-8-18)12(17-20)13-11(16)6-9-22-13/h6,9-10,20H,4-5,7-8H2,1-3H3/b17-12+
InChIKeyINOPDGAGFZGJJA-SFQUDFHCSA-N
XLogP4.34
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.34
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-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate (CID 87460387) is tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C(=N\O)c2sccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The InChIKey is INOPDGAGFZGJJA-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-7-4-10(5-8-18)12(17-20)13-11(16)6-9-22-13/h6,9-10,20H,4-5,7-8H2,1-3H3/b17-12+.
What are the key properties of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate has a molecular weight of 389.32 g/mol, XLogP of 4.34, 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-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 87460387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).