1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate

C20H29NO5S — CID 19978617

IUPAC1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(SCc2ccc(OC)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO5S/c1-6-25-18(22)17-11-16(12-21(17)19(23)26-20(2,3)4)27-13-14-7-9-15(24-5)10-8-14/h7-10,16-17H,6,11-13H2,1-5H3
InChIKeySBXLDJWHUKTQSY-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.87
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 19978617) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
PubChem CID19978617
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(SCc2ccc(OC)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO5S/c1-6-25-18(22)17-11-16(12-21(17)19(23)26-20(2,3)4)27-13-14-7-9-15(24-5)10-8-14/h7-10,16-17H,6,11-13H2,1-5H3
InChIKeySBXLDJWHUKTQSY-UHFFFAOYSA-N
XLogP3.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 139981215
butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 150094576
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1,2-dicarboxylate
CID 11038177
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane
CID 158370806
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate (CID 19978617) is 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)C1CC(SCc2ccc(OC)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is SBXLDJWHUKTQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-6-25-18(22)17-11-16(12-21(17)19(23)26-20(2,3)4)27-13-14-7-9-15(24-5)10-8-14/h7-10,16-17H,6,11-13H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 395.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 19978617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).