tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate

C23H27N5O5S — CID 87142860

IUPACtert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3ccnc3)cc2)C[C@H]1C(=O)N(C#N)C1CC1
InChIInChI=1S/C23H27N5O5S/c1-23(2,3)33-22(30)27-13-19(12-20(27)21(29)28(14-24)17-4-5-17)34(31,32)18-8-6-16(7-9-18)26-11-10-25-15-26/h6-11,15,17,19-20H,4-5,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyUFTSNGPQLJTQDM-UXHICEINSA-N
MW485.57 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 87142860) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID87142860
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3ccnc3)cc2)C[C@H]1C(=O)N(C#N)C1CC1
InChIInChI=1S/C23H27N5O5S/c1-23(2,3)33-22(30)27-13-19(12-20(27)21(29)28(14-24)17-4-5-17)34(31,32)18-8-6-16(7-9-18)26-11-10-25-15-26/h6-11,15,17,19-20H,4-5,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyUFTSNGPQLJTQDM-UXHICEINSA-N
XLogP2.50
TPSA125.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.50
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-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate
CID 87143005
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-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142937
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142784
(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500218
methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate
CID 87143037
lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 67277833
tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 25350437
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 67277358
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770578
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 151902832

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate (CID 87142860) is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3ccnc3)cc2)C[C@H]1C(=O)N(C#N)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is UFTSNGPQLJTQDM-UXHICEINSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-23(2,3)33-22(30)27-13-19(12-20(27)21(29)28(14-24)17-4-5-17)34(31,32)18-8-6-16(7-9-18)26-11-10-25-15-26/h6-11,15,17,19-20H,4-5,12-13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 485.57 g/mol, XLogP of 2.50, 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-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87142860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).