tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate

C10H18BrNO3 — CID 125183576

IUPACtert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](Br)C1
InChIInChI=1S/C10H18BrNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7-8,13H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyFHZOZSAZMODNDY-YUMQZZPRSA-N
MW280.16 g/mol
LogP1.75
Rot. Bonds

About tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate (PubChem CID 125183576) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
PubChem CID125183576
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Nametert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](Br)C1
InChIInChI=1S/C10H18BrNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7-8,13H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyFHZOZSAZMODNDY-YUMQZZPRSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate
CID 130980117
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 131189995
tert-butyl (3S,4S)-4-hydroxy-3-(methylamino)piperidine-1-carboxylate
CID 134482174
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate (CID 125183576) is tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](Br)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FHZOZSAZMODNDY-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7-8,13H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate has a molecular weight of 280.16 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 125183576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).