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

C22H29N3O5S — CID 87143005

IUPACtert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCCc1ccccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H29N3O5S/c1-5-15-8-6-7-9-19(15)31(28,29)17-12-18(20(26)25(14-23)16-10-11-16)24(13-17)21(27)30-22(2,3)4/h6-9,16-18H,5,10-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyMEAUXGPIBODDCM-MSOLQXFVSA-N
MW447.56 g/mol
LogP2.87
Rot. Bonds5

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

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 87143005) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID87143005
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCCc1ccccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H29N3O5S/c1-5-15-8-6-7-9-19(15)31(28,29)17-12-18(20(26)25(14-23)16-10-11-16)24(13-17)21(27)30-22(2,3)4/h6-9,16-18H,5,10-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyMEAUXGPIBODDCM-MSOLQXFVSA-N
XLogP2.87
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.87
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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Related Compounds

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-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate
CID 87142860
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
methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate
CID 87143037
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142784
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
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 77303344
(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134283899
(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66772312
4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398271
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-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate (CID 87143005) is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate is CCc1ccccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is MEAUXGPIBODDCM-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-5-15-8-6-7-9-19(15)31(28,29)17-12-18(20(26)25(14-23)16-10-11-16)24(13-17)21(27)30-22(2,3)4/h6-9,16-18H,5,10-13H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87143005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).