tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate

C18H26BrNO3 — CID 118053135

IUPACtert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
SMILESCc1cc(Br)ccc1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26BrNO3/c1-13-11-15(19)5-6-16(13)22-12-14-7-9-20(10-8-14)17(21)23-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyFGACFKYKSIRACX-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 118053135) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID118053135
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Nametert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
SMILESCc1cc(Br)ccc1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26BrNO3/c1-13-11-15(19)5-6-16(13)22-12-14-7-9-20(10-8-14)17(21)23-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyFGACFKYKSIRACX-UHFFFAOYSA-N
XLogP4.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2-amino-3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 154815063
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid
CID 165416509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate (CID 118053135) is tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate is Cc1cc(Br)ccc1OCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is FGACFKYKSIRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO3/c1-13-11-15(19)5-6-16(13)22-12-14-7-9-20(10-8-14)17(21)23-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 384.31 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118053135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).