benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate

C28H30ClNO4 — CID 102526085

IUPACbenzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CCl
InChIInChI=1S/C28H30ClNO4/c29-18-25-27(33-20-23-12-6-2-7-13-23)26(32-19-22-10-4-1-5-11-22)16-17-30(25)28(31)34-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26-,27-/m1/s1
InChIKeyWLXGFPHVDSBGCK-ZONZVBGPSA-N
MW480.00 g/mol
LogP5.81
Rot. Bonds9

About benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate

benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate (PubChem CID 102526085) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
PubChem CID102526085
Molecular FormulaC28H30ClNO4
Molecular Weight480.00 g/mol
Exact Mass479.19
IUPAC Namebenzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CCl
InChIInChI=1S/C28H30ClNO4/c29-18-25-27(33-20-23-12-6-2-7-13-23)26(32-19-22-10-4-1-5-11-22)16-17-30(25)28(31)34-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26-,27-/m1/s1
InChIKeyWLXGFPHVDSBGCK-ZONZVBGPSA-N
XLogP5.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412
3-phenylmethoxypyrrolidine-1,2-dicarboxylic acid
CID 175801457
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate (CID 102526085) is benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CCl.
What is the InChIKey of benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate?
The InChIKey is WLXGFPHVDSBGCK-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H30ClNO4/c29-18-25-27(33-20-23-12-6-2-7-13-23)26(32-19-22-10-4-1-5-11-22)16-17-30(25)28(31)34-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26-,27-/m1/s1.
What are the key properties of benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate?
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate has a molecular weight of 480.00 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 102526085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).