tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate

C21H23N3O7S — CID 25213684

IUPACtert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C[C@H](CC#N)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O7S/c1-21(2,3)31-20(25)30-17-10-8-15(9-11-17)14-16(12-13-22)23-32(28,29)19-7-5-4-6-18(19)24(26)27/h4-11,16,23H,12,14H2,1-3H3/t16-/m0/s1
InChIKeyWUFMIOSUGIHJIM-INIZCTEOSA-N
MW461.50 g/mol
LogP3.71
Rot. Bonds8

About tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate

tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate (PubChem CID 25213684) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate
PubChem CID25213684
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Nametert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C[C@H](CC#N)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O7S/c1-21(2,3)31-20(25)30-17-10-8-15(9-11-17)14-16(12-13-22)23-32(28,29)19-7-5-4-6-18(19)24(26)27/h4-11,16,23H,12,14H2,1-3H3/t16-/m0/s1
InChIKeyWUFMIOSUGIHJIM-INIZCTEOSA-N
XLogP3.71
TPSA148.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate (CID 25213684) is tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccc(C[C@H](CC#N)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate?
The InChIKey is WUFMIOSUGIHJIM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-21(2,3)31-20(25)30-17-10-8-15(9-11-17)14-16(12-13-22)23-32(28,29)19-7-5-4-6-18(19)24(26)27/h4-11,16,23H,12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate?
tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate has a molecular weight of 461.50 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate is sourced from PubChem (CID 25213684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).