tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate

C11H20BrNO2S — CID 130980117

IUPACtert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS)C(Br)C1
InChIInChI=1S/C11H20BrNO2S/c1-11(2,3)15-10(14)13-5-4-8(7-16)9(12)6-13/h8-9,16H,4-7H2,1-3H3
InChIKeyJSDIPQPZILCXBW-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate

tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate (PubChem CID 130980117) has the molecular formula C11H20BrNO2S and a molecular weight of 310.26 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate
PubChem CID130980117
Molecular FormulaC11H20BrNO2S
Molecular Weight310.26 g/mol
Exact Mass309.04
IUPAC Nametert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS)C(Br)C1
InChIInChI=1S/C11H20BrNO2S/c1-11(2,3)15-10(14)13-5-4-8(7-16)9(12)6-13/h8-9,16H,4-7H2,1-3H3
InChIKeyJSDIPQPZILCXBW-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 131189995
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate (CID 130980117) is tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS)C(Br)C1.
What is the InChIKey of tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is JSDIPQPZILCXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2S/c1-11(2,3)15-10(14)13-5-4-8(7-16)9(12)6-13/h8-9,16H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 310.26 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 130980117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).