tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate

C12H21BrN4O2 — CID 177224054

IUPACtert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate
SMILES[H]/N=C(Br)/C(N)=N/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21BrN4O2/c1-12(2,3)19-11(18)17-6-4-8(5-7-17)16-10(15)9(13)14/h8,14H,4-7H2,1-3H3,(H2,15,16)/b14-9-
InChIKeyWCYHJJLNWVUSJX-ZROIWOOFSA-N
MW333.23 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate

tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate (PubChem CID 177224054) has the molecular formula C12H21BrN4O2 and a molecular weight of 333.23 g/mol. Its IUPAC name is tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate
PubChem CID177224054
Molecular FormulaC12H21BrN4O2
Molecular Weight333.23 g/mol
Exact Mass332.08
IUPAC Nametert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate
SMILES[H]/N=C(Br)/C(N)=N/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21BrN4O2/c1-12(2,3)19-11(18)17-6-4-8(5-7-17)16-10(15)9(13)14/h8,14H,4-7H2,1-3H3,(H2,15,16)/b14-9-
InChIKeyWCYHJJLNWVUSJX-ZROIWOOFSA-N
XLogP2.12
TPSA91.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132
tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate
CID 164920381
tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
CID 91577025
tert-butyl 4-[[[(Z)-3-amino-3-iminoprop-1-enyl]amino]methyl]piperidine-1-carboxylate
CID 155281905
tert-butyl 4-methoxypiperidine-1-carboxylate;ethane;ethanimine
CID 143937940
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 4-(3,3-dibromoprop-2-enyl)piperidine-1-carboxylate
CID 15503387
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate
CID 111911150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate (CID 177224054) is tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate is [H]/N=C(Br)/C(N)=N/C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate?
The InChIKey is WCYHJJLNWVUSJX-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H21BrN4O2/c1-12(2,3)19-11(18)17-6-4-8(5-7-17)16-10(15)9(13)14/h8,14H,4-7H2,1-3H3,(H2,15,16)/b14-9-.
What are the key properties of tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate?
tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate has a molecular weight of 333.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate is sourced from PubChem (CID 177224054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).