tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate

C12H22BrNO2S — CID 167122258

IUPACtert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(SCCBr)C1
InChIInChI=1S/C12H22BrNO2S/c1-12(2,3)16-11(15)14-7-4-5-10(9-14)17-8-6-13/h10H,4-9H2,1-3H3
InChIKeyCJZHYDZQYOAZRX-UHFFFAOYSA-N
MW324.28 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate

tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate (PubChem CID 167122258) has the molecular formula C12H22BrNO2S and a molecular weight of 324.28 g/mol. Its IUPAC name is tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate
PubChem CID167122258
Molecular FormulaC12H22BrNO2S
Molecular Weight324.28 g/mol
Exact Mass323.06
IUPAC Nametert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(SCCBr)C1
InChIInChI=1S/C12H22BrNO2S/c1-12(2,3)16-11(15)14-7-4-5-10(9-14)17-8-6-13/h10H,4-9H2,1-3H3
InChIKeyCJZHYDZQYOAZRX-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 53.51
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

tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564506
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
CID 97031858
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid
CID 84750863
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate (CID 167122258) is tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(SCCBr)C1.
What is the InChIKey of tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate?
The InChIKey is CJZHYDZQYOAZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2S/c1-12(2,3)16-11(15)14-7-4-5-10(9-14)17-8-6-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate?
tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate has a molecular weight of 324.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate is sourced from PubChem (CID 167122258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).