tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

C20H30N2O4S — CID 57063871

IUPACtert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H30N2O4S/c1-20(2,3)26-19(24)22-12-16(11-17(22)18(23)21(4)5)27-13-14-7-9-15(25-6)10-8-14/h7-10,16-17H,11-13H2,1-6H3/t16-,17-/m0/s1
InChIKeyFNTAWUFCUNSPBU-IRXDYDNUSA-N
MW394.54 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 57063871) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID57063871
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nametert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H30N2O4S/c1-20(2,3)26-19(24)22-12-16(11-17(22)18(23)21(4)5)27-13-14-7-9-15(25-6)10-8-14/h7-10,16-17H,11-13H2,1-6H3/t16-,17-/m0/s1
InChIKeyFNTAWUFCUNSPBU-IRXDYDNUSA-N
XLogP3.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 139981215
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 90869090
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone
CID 67612521
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67428434
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (CID 57063871) is tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is COc1ccc(CS[C@H]2C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is FNTAWUFCUNSPBU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-20(2,3)26-19(24)22-12-16(11-17(22)18(23)21(4)5)27-13-14-7-9-15(25-6)10-8-14/h7-10,16-17H,11-13H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57063871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).