tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate

C17H25BrN2O2 — CID 53256485

IUPACtert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NCc2cccc(Br)c2)C1
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-9-5-8-15(12-20)19-11-13-6-4-7-14(18)10-13/h4,6-7,10,15,19H,5,8-9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyUDNCJGVTDHTJNA-OAHLLOKOSA-N
MW369.30 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate (PubChem CID 53256485) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
PubChem CID53256485
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NCc2cccc(Br)c2)C1
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-9-5-8-15(12-20)19-11-13-6-4-7-14(18)10-13/h4,6-7,10,15,19H,5,8-9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyUDNCJGVTDHTJNA-OAHLLOKOSA-N
XLogP3.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
(3R,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440731
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735
tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 171919483
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate (CID 53256485) is tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NCc2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is UDNCJGVTDHTJNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-9-5-8-15(12-20)19-11-13-6-4-7-14(18)10-13/h4,6-7,10,15,19H,5,8-9,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 53256485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).