benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate

C20H22BrNO3 — CID 71145589

IUPACbenzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrNO3/c21-18-8-6-16(7-9-18)19(23)17-10-12-22(13-11-17)20(24)25-14-15-4-2-1-3-5-15/h1-9,17,19,23H,10-14H2
InChIKeyJRGLHMLLGVDMCH-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.53
Rot. Bonds4

About benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate

benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 71145589) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID71145589
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Namebenzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrNO3/c21-18-8-6-16(7-9-18)19(23)17-10-12-22(13-11-17)20(24)25-14-15-4-2-1-3-5-15/h1-9,17,19,23H,10-14H2
InChIKeyJRGLHMLLGVDMCH-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
CID 59837774
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 167720294
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 169209620
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 71145589) is benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(O)c2ccc(Br)cc2)CC1.
What is the InChIKey of benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is JRGLHMLLGVDMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c21-18-8-6-16(7-9-18)19(23)17-10-12-22(13-11-17)20(24)25-14-15-4-2-1-3-5-15/h1-9,17,19,23H,10-14H2.
What are the key properties of benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate?
benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 404.30 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71145589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).