benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate

C20H22BrNO3 — CID 169209620

IUPACbenzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](CO)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C20H22BrNO3/c21-18-8-6-16(7-9-18)19-12-22(11-10-17(19)13-23)20(24)25-14-15-4-2-1-3-5-15/h1-9,17,19,23H,10-14H2/t17-,19-/m0/s1
InChIKeyUJJSUIMQUDQBMH-HKUYNNGSSA-N
MW404.30 g/mol
LogP4.18
Rot. Bonds4

About benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate

benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 169209620) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID169209620
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Namebenzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](CO)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C20H22BrNO3/c21-18-8-6-16(7-9-18)19-12-22(11-10-17(19)13-23)20(24)25-14-15-4-2-1-3-5-15/h1-9,17,19,23H,10-14H2/t17-,19-/m0/s1
InChIKeyUJJSUIMQUDQBMH-HKUYNNGSSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 71145589
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
CID 59837774
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 130960902
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 86591297

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate (CID 169209620) is benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](CO)[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is UJJSUIMQUDQBMH-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H22BrNO3/c21-18-8-6-16(7-9-18)19-12-22(11-10-17(19)13-23)20(24)25-14-15-4-2-1-3-5-15/h1-9,17,19,23H,10-14H2/t17-,19-/m0/s1.
What are the key properties of benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 404.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 169209620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).