tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate

C16H21BrN2O2 — CID 11810337

IUPACtert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Nc2ccccc2Br)CC1
InChIInChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-10-8-12(9-11-19)18-14-7-5-4-6-13(14)17/h4-7H,8-11H2,1-3H3
InChIKeyPMXBLTMFMKEXNR-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.55
Rot. Bonds1

About tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate

tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate (PubChem CID 11810337) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate
PubChem CID11810337
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Nametert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Nc2ccccc2Br)CC1
InChIInChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-10-8-12(9-11-19)18-14-7-5-4-6-13(14)17/h4-7H,8-11H2,1-3H3
InChIKeyPMXBLTMFMKEXNR-UHFFFAOYSA-N
XLogP4.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-(3-bromophenyl)piperazine-1-carboxylate
CID 10882380
Tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate
CID 11824027
tert-Butyl 4-(2-bromophenyl)piperazine-1-carboxylate
CID 16414221
Tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate
CID 58723654
4-(2-Bromo-3-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 86727489
1-Tert-butoxycarbonyl-4-allyl-4-(2-bromophenylamino)piperidine
CID 15832174
Tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate
CID 15850387
tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate
CID 135040856
tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate
CID 135073605
tert-butyl N-(2-bromophenyl)-N-cyclohexylcarbamate
CID 162409162
4-[(2-Bromo-phenyl)-methyl-carbamoyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 12027636
tert-Butyl 2-bromophenyl(methyl)carbamate
CID 20805065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate (CID 11810337) is tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Nc2ccccc2Br)CC1.
What is the InChIKey of tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate?
The InChIKey is PMXBLTMFMKEXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-10-8-12(9-11-19)18-14-7-5-4-6-13(14)17/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate?
tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate has a molecular weight of 353.26 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate is sourced from PubChem (CID 11810337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).