tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate

C11H20BrNO2 — CID 178196758

IUPACtert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20BrNO2/c1-8-5-6-9(12)7-13(8)10(14)15-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyKQBDOEZHYOWSKY-IUCAKERBSA-N
MW278.19 g/mol
LogP3.17
Rot. Bonds

About tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate

tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate (PubChem CID 178196758) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
PubChem CID178196758
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Nametert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20BrNO2/c1-8-5-6-9(12)7-13(8)10(14)15-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyKQBDOEZHYOWSKY-IUCAKERBSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
CID 124680509
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate (CID 178196758) is tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate is C[C@H]1CC[C@H](Br)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate?
The InChIKey is KQBDOEZHYOWSKY-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-8-5-6-9(12)7-13(8)10(14)15-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate has a molecular weight of 278.19 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 178196758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).