tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate

C12H23BrN2O2 — CID 114293385

IUPACtert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H23BrN2O2/c1-12(2,3)17-11(16)15-7-4-6-14(8-5-13)9-10-15/h4-10H2,1-3H3
InChIKeyRBOZLEGIWIRDNY-UHFFFAOYSA-N
MW307.23 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate (PubChem CID 114293385) has the molecular formula C12H23BrN2O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
PubChem CID114293385
Molecular FormulaC12H23BrN2O2
Molecular Weight307.23 g/mol
Exact Mass306.09
IUPAC Nametert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H23BrN2O2/c1-12(2,3)17-11(16)15-7-4-6-14(8-5-13)9-10-15/h4-10H2,1-3H3
InChIKeyRBOZLEGIWIRDNY-UHFFFAOYSA-N
XLogP2.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
CID 176806608
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate (CID 114293385) is tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CCBr)CC1.
What is the InChIKey of tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is RBOZLEGIWIRDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2/c1-12(2,3)17-11(16)15-7-4-6-14(8-5-13)9-10-15/h4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 307.23 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 114293385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).