tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate

C25H34FN3O5S — CID 87142833

IUPACtert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate
SMILESCC(C)C[C@]1(C(=O)N(C#N)C2CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34FN3O5S/c1-16(2)13-25(22(30)28(15-27)19-11-12-19)14-20(35(6,32)33)21(17-7-9-18(26)10-8-17)29(25)23(31)34-24(3,4)5/h7-10,16,19-21H,11-14H2,1-6H3/t20-,21+,25+/m0/s1
InChIKeyHSZHLEBRSXWOAO-BPYKYCOYSA-N
MW507.63 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate

tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate (PubChem CID 87142833) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate
PubChem CID87142833
Molecular FormulaC25H34FN3O5S
Molecular Weight507.63 g/mol
Exact Mass507.22
IUPAC Nametert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate
SMILESCC(C)C[C@]1(C(=O)N(C#N)C2CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34FN3O5S/c1-16(2)13-25(22(30)28(15-27)19-11-12-19)14-20(35(6,32)33)21(17-7-9-18(26)10-8-17)29(25)23(31)34-24(3,4)5/h7-10,16,19-21H,11-14H2,1-6H3/t20-,21+,25+/m0/s1
InChIKeyHSZHLEBRSXWOAO-BPYKYCOYSA-N
XLogP4.18
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate (CID 87142833) is tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate is CC(C)C[C@]1(C(=O)N(C#N)C2CC2)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate?
The InChIKey is HSZHLEBRSXWOAO-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-16(2)13-25(22(30)28(15-27)19-11-12-19)14-20(35(6,32)33)21(17-7-9-18(26)10-8-17)29(25)23(31)34-24(3,4)5/h7-10,16,19-21H,11-14H2,1-6H3/t20-,21+,25+/m0/s1.
What are the key properties of tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87142833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).