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

C18H25NO4S — CID 58003796

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(Sc2ccc(C)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4S/c1-12-6-8-13(9-7-12)24-14-10-15(16(20)22-5)19(11-14)17(21)23-18(2,3)4/h6-9,14-15H,10-11H2,1-5H3/t14?,15-/m0/s1
InChIKeyCDVNOVAKGMFCPI-LOACHALJSA-N
MW351.47 g/mol
LogP3.64
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 58003796) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID58003796
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(Sc2ccc(C)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4S/c1-12-6-8-13(9-7-12)24-14-10-15(16(20)22-5)19(11-14)17(21)23-18(2,3)4/h6-9,14-15H,10-11H2,1-5H3/t14?,15-/m0/s1
InChIKeyCDVNOVAKGMFCPI-LOACHALJSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
1-O-tert-butyl 2-O-methyl 4-pyrimidin-2-ylsulfanylpyrrolidine-1,2-dicarboxylate
CID 3313123
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane
CID 157358472
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 169198855
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate (CID 58003796) is 1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(Sc2ccc(C)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CDVNOVAKGMFCPI-LOACHALJSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-12-6-8-13(9-7-12)24-14-10-15(16(20)22-5)19(11-14)17(21)23-18(2,3)4/h6-9,14-15H,10-11H2,1-5H3/t14?,15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 351.47 g/mol, XLogP of 3.64, 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)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58003796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).