tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate

C15H21BrN2O2S — CID 89040100

IUPACtert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate
SMILES[H]/N=C(\c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H21BrN2O2S/c1-15(2,3)20-14(19)18-7-4-10(5-8-18)12(17)13-11(16)6-9-21-13/h6,9-10,17H,4-5,7-8H2,1-3H3/b17-12-
InChIKeyKJCKFGSNEVNPOM-ATVHPVEESA-N
MW373.32 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate

tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate (PubChem CID 89040100) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate
PubChem CID89040100
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Nametert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate
SMILES[H]/N=C(\c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H21BrN2O2S/c1-15(2,3)20-14(19)18-7-4-10(5-8-18)12(17)13-11(16)6-9-21-13/h6,9-10,17H,4-5,7-8H2,1-3H3/b17-12-
InChIKeyKJCKFGSNEVNPOM-ATVHPVEESA-N
XLogP4.53
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate (CID 89040100) is tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate is [H]/N=C(\c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate?
The InChIKey is KJCKFGSNEVNPOM-ATVHPVEESA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-15(2,3)20-14(19)18-7-4-10(5-8-18)12(17)13-11(16)6-9-21-13/h6,9-10,17H,4-5,7-8H2,1-3H3/b17-12-.
What are the key properties of tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate?
tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate has a molecular weight of 373.32 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate is sourced from PubChem (CID 89040100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).