benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate

C20H21BrClNO3 — CID 166624826

IUPACbenzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(COc2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C20H21BrClNO3/c21-17-6-7-18(22)19(12-17)25-13-16-8-10-23(11-9-16)20(24)26-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2
InChIKeyGATIBDMAKGZYES-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.53
Rot. Bonds5

About benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate

benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 166624826) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate
PubChem CID166624826
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC Namebenzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(COc2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C20H21BrClNO3/c21-17-6-7-18(22)19(12-17)25-13-16-8-10-23(11-9-16)20(24)26-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2
InChIKeyGATIBDMAKGZYES-UHFFFAOYSA-N
XLogP5.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate
CID 138985853
benzyl 4-[(5-acetyl-2-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624647
benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 170459934
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
2-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]ethyliminoazanide
CID 165383584
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
(3,4-dichlorophenyl)methyl 4-[(4-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 67237810
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 118355004
1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
CID 171065423

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate (CID 166624826) is benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(COc2cc(Br)ccc2Cl)CC1.
What is the InChIKey of benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is GATIBDMAKGZYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c21-17-6-7-18(22)19(12-17)25-13-16-8-10-23(11-9-16)20(24)26-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2.
What are the key properties of benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate?
benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 438.75 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166624826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).