tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

C25H29F3N4O7S — CID 87142784

IUPACtert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(N3CCOCC3=O)cc2C(F)(F)F)C[C@H]1C(=O)N(C#N)C1CC1
InChIInChI=1S/C25H29F3N4O7S/c1-24(2,3)39-23(35)31-12-17(11-19(31)22(34)32(14-29)15-4-5-15)40(36,37)20-7-6-16(10-18(20)25(26,27)28)30-8-9-38-13-21(30)33/h6-7,10,15,17,19H,4-5,8-9,11-13H2,1-3H3/t17-,19+/m1/s1
InChIKeyRSGORDGFIPFQJJ-MJGOQNOKSA-N
MW586.59 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 87142784) has the molecular formula C25H29F3N4O7S and a molecular weight of 586.59 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID87142784
Molecular FormulaC25H29F3N4O7S
Molecular Weight586.59 g/mol
Exact Mass586.17
IUPAC Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(N3CCOCC3=O)cc2C(F)(F)F)C[C@H]1C(=O)N(C#N)C1CC1
InChIInChI=1S/C25H29F3N4O7S/c1-24(2,3)39-23(35)31-12-17(11-19(31)22(34)32(14-29)15-4-5-15)40(36,37)20-7-6-16(10-18(20)25(26,27)28)30-8-9-38-13-21(30)33/h6-7,10,15,17,19H,4-5,8-9,11-13H2,1-3H3/t17-,19+/m1/s1
InChIKeyRSGORDGFIPFQJJ-MJGOQNOKSA-N
XLogP2.69
TPSA137.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142937
tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 87142975
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate
CID 87143005
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate
CID 87142860
methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate
CID 87143037
(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66772312
tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
CID 143202355
(1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68793905
tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 177238886
(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770776
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 77303344
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 87142784) is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(N3CCOCC3=O)cc2C(F)(F)F)C[C@H]1C(=O)N(C#N)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is RSGORDGFIPFQJJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H29F3N4O7S/c1-24(2,3)39-23(35)31-12-17(11-19(31)22(34)32(14-29)15-4-5-15)40(36,37)20-7-6-16(10-18(20)25(26,27)28)30-8-9-38-13-21(30)33/h6-7,10,15,17,19H,4-5,8-9,11-13H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 586.59 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87142784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).