tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate

C16H23BrN2O2 — CID 97056734

IUPACtert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-6-7-12(11-19)18-14-9-5-4-8-13(14)17/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJHAGYPYDBWNGCY-LBPRGKRZSA-N
MW355.28 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate

tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate (PubChem CID 97056734) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
PubChem CID97056734
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-6-7-12(11-19)18-14-9-5-4-8-13(14)17/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJHAGYPYDBWNGCY-LBPRGKRZSA-N
XLogP4.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate (CID 97056734) is tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ccccc2Br)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate?
The InChIKey is JHAGYPYDBWNGCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-6-7-12(11-19)18-14-9-5-4-8-13(14)17/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate?
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 97056734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).