tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate

C20H30BrNO4 — CID 59318320

IUPACtert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate
SMILESCOCCOc1cc(Br)cc(CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H30BrNO4/c1-20(2,3)26-19(23)22-7-5-15(6-8-22)11-16-12-17(21)14-18(13-16)25-10-9-24-4/h12-15H,5-11H2,1-4H3
InChIKeyJJNDNDINZLUBFH-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 59318320) has the molecular formula C20H30BrNO4 and a molecular weight of 428.37 g/mol. Its IUPAC name is tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate
PubChem CID59318320
Molecular FormulaC20H30BrNO4
Molecular Weight428.37 g/mol
Exact Mass427.14
IUPAC Nametert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate
SMILESCOCCOc1cc(Br)cc(CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H30BrNO4/c1-20(2,3)26-19(23)22-7-5-15(6-8-22)11-16-12-17(21)14-18(13-16)25-10-9-24-4/h12-15H,5-11H2,1-4H3
InChIKeyJJNDNDINZLUBFH-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
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

tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
1-bromo-3-(bromomethyl)-5-(2-methoxyethoxy)benzene;3-bromo-5-(2-methoxyethoxy)benzaldehyde;[3-bromo-5-(2-methoxyethoxy)phenyl]methanol;[3-bromo-5-(2-methoxyethoxy)phenyl]methyl methanesulfonate;[3-bromo-5-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium;tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methylidene]piperidine-1-carboxylate;tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate;1,3-dibromo-5-(2-methoxyethoxy)benzene;3,5-dibromophenol;bromide
CID 159747741
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
1-bromo-3-(bromomethyl)-5-propoxybenzene;1-bromo-3-(methoxymethyl)-5-propoxybenzene;3-bromo-5-propoxybenzaldehyde;(3-bromo-5-propoxyphenyl)methanol;(3-bromo-5-propoxyphenyl)methyl-triphenylphosphanium;tert-butyl 4-[(3-bromo-5-propoxyphenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(3-bromo-5-propoxyphenyl)methyl]piperidine-1-carboxylate;3,5-dibromophenol;1,3-dibromo-5-propoxybenzene;bromide
CID 160608759
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate (CID 59318320) is tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate is COCCOc1cc(Br)cc(CC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is JJNDNDINZLUBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO4/c1-20(2,3)26-19(23)22-7-5-15(6-8-22)11-16-12-17(21)14-18(13-16)25-10-9-24-4/h12-15H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59318320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).