tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate

C16H22BrNO3S — CID 18700263

IUPACtert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(SBr)cc2)CC1
InChIInChI=1S/C16H22BrNO3S/c1-16(2,3)21-15(19)18-10-8-13(9-11-18)20-12-4-6-14(22-17)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKeyMKMRSQKTEQFPTJ-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.87
Rot. Bonds3

About tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate

tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate (PubChem CID 18700263) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
PubChem CID18700263
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Nametert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(SBr)cc2)CC1
InChIInChI=1S/C16H22BrNO3S/c1-16(2,3)21-15(19)18-10-8-13(9-11-18)20-12-4-6-14(22-17)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKeyMKMRSQKTEQFPTJ-UHFFFAOYSA-N
XLogP4.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
2-methoxy-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 70065571
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-(5-oxooxolan-3-yl)phenoxy]piperidine-1-carboxylate
CID 67011014
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate (CID 18700263) is tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(SBr)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate?
The InChIKey is MKMRSQKTEQFPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c1-16(2,3)21-15(19)18-10-8-13(9-11-18)20-12-4-6-14(22-17)7-5-12/h4-7,13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate?
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate has a molecular weight of 388.33 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 18700263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).