tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate

C20H30BrNO4 — CID 145214138

IUPACtert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate
SMILESCOCCOC(c1ccc(Br)cc1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrNO4/c1-20(2,3)26-19(23)22-12-6-5-7-17(22)18(25-14-13-24-4)15-8-10-16(21)11-9-15/h8-11,17-18H,5-7,12-14H2,1-4H3
InChIKeyGARJPQAULKXWJC-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.94
Rot. Bonds6

About tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate

tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate (PubChem CID 145214138) has the molecular formula C20H30BrNO4 and a molecular weight of 428.37 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate
PubChem CID145214138
Molecular FormulaC20H30BrNO4
Molecular Weight428.37 g/mol
Exact Mass427.14
IUPAC Nametert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate
SMILESCOCCOC(c1ccc(Br)cc1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrNO4/c1-20(2,3)26-19(23)22-12-6-5-7-17(22)18(25-14-13-24-4)15-8-10-16(21)11-9-15/h8-11,17-18H,5-7,12-14H2,1-4H3
InChIKeyGARJPQAULKXWJC-UHFFFAOYSA-N
XLogP4.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2S)-2-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxylate
CID 67289222
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate (CID 145214138) is tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate is COCCOC(c1ccc(Br)cc1)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is GARJPQAULKXWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO4/c1-20(2,3)26-19(23)22-12-6-5-7-17(22)18(25-14-13-24-4)15-8-10-16(21)11-9-15/h8-11,17-18H,5-7,12-14H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)-(2-methoxyethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 145214138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).