tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate

C24H28N4O7S — CID 86700670

IUPACtert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@H]1C#N
InChIInChI=1S/C24H28N4O7S/c1-24(2,3)35-23(29)26-16-20(14-13-19(26)15-25)28(34-17-18-9-5-4-6-10-18)36(32,33)22-12-8-7-11-21(22)27(30)31/h4-12,19-20H,13-14,16-17H2,1-3H3/t19-,20+/m0/s1
InChIKeyLMKIFQXKVUSFNI-VQTJNVASSA-N
MW516.58 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate

tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate (PubChem CID 86700670) has the molecular formula C24H28N4O7S and a molecular weight of 516.58 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
PubChem CID86700670
Molecular FormulaC24H28N4O7S
Molecular Weight516.58 g/mol
Exact Mass516.17
IUPAC Nametert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@H]1C#N
InChIInChI=1S/C24H28N4O7S/c1-24(2,3)35-23(29)26-16-20(14-13-19(26)15-25)28(34-17-18-9-5-4-6-10-18)36(32,33)22-12-8-7-11-21(22)27(30)31/h4-12,19-20H,13-14,16-17H2,1-3H3/t19-,20+/m0/s1
InChIKeyLMKIFQXKVUSFNI-VQTJNVASSA-N
XLogP4.01
TPSA143.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate (CID 86700670) is tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@H]1C#N.
What is the InChIKey of tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate?
The InChIKey is LMKIFQXKVUSFNI-VQTJNVASSA-N. The full InChI is InChI=1S/C24H28N4O7S/c1-24(2,3)35-23(29)26-16-20(14-13-19(26)15-25)28(34-17-18-9-5-4-6-10-18)36(32,33)22-12-8-7-11-21(22)27(30)31/h4-12,19-20H,13-14,16-17H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate?
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 4.01, 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)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate is sourced from PubChem (CID 86700670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).