tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate

C21H32BrNO3 — CID 170529763

IUPACtert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate
SMILESCc1cc(OCCC[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1Br
InChIInChI=1S/C21H32BrNO3/c1-15-13-18(8-9-19(15)22)25-12-6-7-17-10-11-23(16(2)14-17)20(24)26-21(3,4)5/h8-9,13,16-17H,6-7,10-12,14H2,1-5H3/t16-,17+/m1/s1
InChIKeyGAGLKNBRRDWQEK-SJORKVTESA-N
MW426.40 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate (PubChem CID 170529763) has the molecular formula C21H32BrNO3 and a molecular weight of 426.40 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate
PubChem CID170529763
Molecular FormulaC21H32BrNO3
Molecular Weight426.40 g/mol
Exact Mass425.16
IUPAC Nametert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate
SMILESCc1cc(OCCC[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1Br
InChIInChI=1S/C21H32BrNO3/c1-15-13-18(8-9-19(15)22)25-12-6-7-17-10-11-23(16(2)14-17)20(24)26-21(3,4)5/h8-9,13,16-17H,6-7,10-12,14H2,1-5H3/t16-,17+/m1/s1
InChIKeyGAGLKNBRRDWQEK-SJORKVTESA-N
XLogP5.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
CID 123723111
4-[3-(4-bromo-3-methylphenoxy)propyl]piperidine
CID 170313042
4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
CID 170322242
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane
CID 158098307
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate
CID 17385948
2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid
CID 166176297
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate (CID 170529763) is tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate is Cc1cc(OCCC[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1Br.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is GAGLKNBRRDWQEK-SJORKVTESA-N. The full InChI is InChI=1S/C21H32BrNO3/c1-15-13-18(8-9-19(15)22)25-12-6-7-17-10-11-23(16(2)14-17)20(24)26-21(3,4)5/h8-9,13,16-17H,6-7,10-12,14H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 426.40 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 170529763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).