tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate

C17H22BrNO2 — CID 175986585

IUPACtert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1=Cc1cccc(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-10-5-4-9-15(19)12-13-7-6-8-14(18)11-13/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyAUGRVMWGHGNFQI-UHFFFAOYSA-N
MW352.27 g/mol
LogP5.21
Rot. Bonds1

About tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate

tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate (PubChem CID 175986585) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate
PubChem CID175986585
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Nametert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1=Cc1cccc(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-10-5-4-9-15(19)12-13-7-6-8-14(18)11-13/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyAUGRVMWGHGNFQI-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.27
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
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tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
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tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate (CID 175986585) is tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1=Cc1cccc(Br)c1.
What is the InChIKey of tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate?
The InChIKey is AUGRVMWGHGNFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-10-5-4-9-15(19)12-13-7-6-8-14(18)11-13/h6-8,11-12H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate?
tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 175986585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).