tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate

C16H22BrNO3 — CID 166093491

IUPACtert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-10-4-5-14(11-18)20-13-8-6-12(17)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyZVZYQMFANZUJBW-AWEZNQCLSA-N
MW356.26 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate

tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate (PubChem CID 166093491) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
PubChem CID166093491
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-10-4-5-14(11-18)20-13-8-6-12(17)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyZVZYQMFANZUJBW-AWEZNQCLSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 3-[4-(furan-2-yl)phenoxy]piperidine-1-carboxylate
CID 168528418
3-(4-bromophenoxy)-N-cyclopropylpiperidine-1-carboxamide
CID 84611984
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 53413839
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate (CID 166093491) is tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate?
The InChIKey is ZVZYQMFANZUJBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-10-4-5-14(11-18)20-13-8-6-12(17)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate?
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 166093491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).