1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate

C17H22FNO4S — CID 71624595

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4S/c1-17(2,3)23-16(21)19-10-13(9-14(19)15(20)22-4)24-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyGTZYFBYXPPCBME-KGLIPLIRSA-N
MW355.43 g/mol
LogP3.47
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 71624595) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID71624595
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4S/c1-17(2,3)23-16(21)19-10-13(9-14(19)15(20)22-4)24-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyGTZYFBYXPPCBME-KGLIPLIRSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Zofenoprilat
CID 3034048
(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 44270587
2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 12050239
2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
CID 12050240
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 9949217
methyl (2R)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 177642167
methyl (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 177643550
1-Tert-butyl 2-methyl 5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
CID 86775657
(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 12849492
(2S,4R)-1-tert-butyl 2-methyl 4-(4-fluoro-2-(trifluoromethyl)phenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771094
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
CID 66771914
(2S,4R)-1-tert-butyl 2-methyl 4-(2-chloro-4-fluorophenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771935

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate (CID 71624595) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is GTZYFBYXPPCBME-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-17(2,3)23-16(21)19-10-13(9-14(19)15(20)22-4)24-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71624595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).