benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate

C28H44BrN3O4Si — CID 140843319

IUPACbenzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(O)CNC1C=CC=CC1(N)Br
InChIInChI=1S/C28H44BrN3O4Si/c1-27(2,3)37(4,5)36-24-14-11-17-32(26(34)35-20-21-12-7-6-8-13-21)23(24)18-22(33)19-31-25-15-9-10-16-28(25,29)30/h6-10,12-13,15-16,22-25,31,33H,11,14,17-20,30H2,1-5H3/t22?,23-,24+,25?,28?/m1/s1
InChIKeyOKUXYDYNJSCHLH-DDEDZMJTSA-N
MW594.67 g/mol
LogP5.06
Rot. Bonds9

About benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate

benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 140843319) has the molecular formula C28H44BrN3O4Si and a molecular weight of 594.67 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
PubChem CID140843319
Molecular FormulaC28H44BrN3O4Si
Molecular Weight594.67 g/mol
Exact Mass593.23
IUPAC Namebenzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(O)CNC1C=CC=CC1(N)Br
InChIInChI=1S/C28H44BrN3O4Si/c1-27(2,3)37(4,5)36-24-14-11-17-32(26(34)35-20-21-12-7-6-8-13-21)23(24)18-22(33)19-31-25-15-9-10-16-28(25,29)30/h6-10,12-13,15-16,22-25,31,33H,11,14,17-20,30H2,1-5H3/t22?,23-,24+,25?,28?/m1/s1
InChIKeyOKUXYDYNJSCHLH-DDEDZMJTSA-N
XLogP5.06
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 141469979
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol
CID 172690996
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 10551415
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid
CID 156633155
benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 135013795
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 140843319) is benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(O)CNC1C=CC=CC1(N)Br.
What is the InChIKey of benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The InChIKey is OKUXYDYNJSCHLH-DDEDZMJTSA-N. The full InChI is InChI=1S/C28H44BrN3O4Si/c1-27(2,3)37(4,5)36-24-14-11-17-32(26(34)35-20-21-12-7-6-8-13-21)23(24)18-22(33)19-31-25-15-9-10-16-28(25,29)30/h6-10,12-13,15-16,22-25,31,33H,11,14,17-20,30H2,1-5H3/t22?,23-,24+,25?,28?/m1/s1.
What are the key properties of benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 140843319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).