tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate

C27H36N2O7S — CID 90723293

IUPACtert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cccc([C@@H]2C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C27H36N2O7S/c1-16-12-17(2)24(18(3)13-16)37(32,33)28-19-14-22(29(15-19)26(31)36-27(4,5)6)20-10-9-11-21(23(20)34-7)25(30)35-8/h9-13,19,22,28H,14-15H2,1-8H3/t19-,22-/m0/s1
InChIKeyLYBIMLDHXVLLOP-UGKGYDQZSA-N
MW532.66 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 90723293) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID90723293
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Nametert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cccc([C@@H]2C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C27H36N2O7S/c1-16-12-17(2)24(18(3)13-16)37(32,33)28-19-14-22(29(15-19)26(31)36-27(4,5)6)20-10-9-11-21(23(20)34-7)25(30)35-8/h9-13,19,22,28H,14-15H2,1-8H3/t19-,22-/m0/s1
InChIKeyLYBIMLDHXVLLOP-UGKGYDQZSA-N
XLogP4.44
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate (CID 90723293) is tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate is COC(=O)c1cccc([C@@H]2C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)OC(C)(C)C)c1OC.
What is the InChIKey of tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is LYBIMLDHXVLLOP-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-16-12-17(2)24(18(3)13-16)37(32,33)28-19-14-22(29(15-19)26(31)36-27(4,5)6)20-10-9-11-21(23(20)34-7)25(30)35-8/h9-13,19,22,28H,14-15H2,1-8H3/t19-,22-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(2-methoxy-3-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90723293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).