tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate

C27H36N2O7S — CID 139939667

IUPACtert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC[C@@H]2C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36N2O7S/c1-17-12-18(2)24(19(3)13-17)37(32,33)28-21-14-22(29(15-21)26(31)36-27(4,5)6)16-35-23-10-8-20(9-11-23)25(30)34-7/h8-13,21-22,28H,14-16H2,1-7H3/t21-,22-/m0/s1
InChIKeyQRXSMCCYYNKGMT-VXKWHMMOSA-N
MW532.66 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 139939667) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID139939667
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Nametert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC[C@@H]2C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36N2O7S/c1-17-12-18(2)24(19(3)13-17)37(32,33)28-21-14-22(29(15-21)26(31)36-27(4,5)6)16-35-23-10-8-20(9-11-23)25(30)34-7/h8-13,21-22,28H,14-16H2,1-7H3/t21-,22-/m0/s1
InChIKeyQRXSMCCYYNKGMT-VXKWHMMOSA-N
XLogP4.13
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.13
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-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate (CID 139939667) is tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate is COC(=O)c1ccc(OC[C@@H]2C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is QRXSMCCYYNKGMT-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-17-12-18(2)24(19(3)13-17)37(32,33)28-21-14-22(29(15-21)26(31)36-27(4,5)6)16-35-23-10-8-20(9-11-23)25(30)34-7/h8-13,21-22,28H,14-16H2,1-7H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 4.13, 7 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-[(4-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139939667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).