tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate

C23H28Cl3N3O6S2 — CID 140738321

IUPACtert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@H]1C(=O)N1CCSC1=S
InChIInChI=1S/C23H28Cl3N3O6S2/c1-22(2,3)34-19(31)28-13-16(9-10-17(28)18(30)27-11-12-37-21(27)36)29(20(32)35-23(24,25)26)33-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyXNYBZXWYAHMWIU-SJORKVTESA-N
MW612.99 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate

tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate (PubChem CID 140738321) has the molecular formula C23H28Cl3N3O6S2 and a molecular weight of 612.99 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate
PubChem CID140738321
Molecular FormulaC23H28Cl3N3O6S2
Molecular Weight612.99 g/mol
Exact Mass611.05
IUPAC Nametert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@H]1C(=O)N1CCSC1=S
InChIInChI=1S/C23H28Cl3N3O6S2/c1-22(2,3)34-19(31)28-13-16(9-10-17(28)18(30)27-11-12-37-21(27)36)29(20(32)35-23(24,25)26)33-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyXNYBZXWYAHMWIU-SJORKVTESA-N
XLogP5.51
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877977
trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate
CID 122436935
1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877973
tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 88559087
tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 140576974
(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid
CID 122436916
tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate
CID 140738357
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
CID 122436938
(2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
CID 122436934
tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 89008836
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate (CID 140738321) is tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@H]1C(=O)N1CCSC1=S.
What is the InChIKey of tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate?
The InChIKey is XNYBZXWYAHMWIU-SJORKVTESA-N. The full InChI is InChI=1S/C23H28Cl3N3O6S2/c1-22(2,3)34-19(31)28-13-16(9-10-17(28)18(30)27-11-12-37-21(27)36)29(20(32)35-23(24,25)26)33-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate?
tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate has a molecular weight of 612.99 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 140738321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).