tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate

C25H28ClN3O7S — CID 140738357

IUPACtert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)Cl)CC[C@H]1C(=O)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28ClN3O7S/c1-25(2,3)36-24(32)27-15-19(28(23(26)31)35-16-17-7-5-4-6-8-17)11-14-21(27)22(30)37-20-12-9-18(10-13-20)29(33)34/h4-10,12-13,19,21H,11,14-16H2,1-3H3/t19-,21+/m1/s1
InChIKeyPUQIMSAUDDKEIX-CTNGQTDRSA-N
MW550.03 g/mol
LogP5.77
Rot. Bonds7

About tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate

tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate (PubChem CID 140738357) has the molecular formula C25H28ClN3O7S and a molecular weight of 550.03 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate
PubChem CID140738357
Molecular FormulaC25H28ClN3O7S
Molecular Weight550.03 g/mol
Exact Mass549.13
IUPAC Nametert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)Cl)CC[C@H]1C(=O)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28ClN3O7S/c1-25(2,3)36-24(32)27-15-19(28(23(26)31)35-16-17-7-5-4-6-8-17)11-14-21(27)22(30)37-20-12-9-18(10-13-20)29(33)34/h4-10,12-13,19,21H,11,14-16H2,1-3H3/t19-,21+/m1/s1
InChIKeyPUQIMSAUDDKEIX-CTNGQTDRSA-N
XLogP5.77
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate (CID 140738357) is tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)Cl)CC[C@H]1C(=O)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate?
The InChIKey is PUQIMSAUDDKEIX-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H28ClN3O7S/c1-25(2,3)36-24(32)27-15-19(28(23(26)31)35-16-17-7-5-4-6-8-17)11-14-21(27)22(30)37-20-12-9-18(10-13-20)29(33)34/h4-10,12-13,19,21H,11,14-16H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate?
tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate has a molecular weight of 550.03 g/mol, XLogP of 5.77, 7 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-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate is sourced from PubChem (CID 140738357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).