methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate

C18H27NO4S — CID 138720564

IUPACmethyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](SCc2ccccc2)CN1C(O)OC(C)(C)C
InChIInChI=1S/C18H27NO4S/c1-18(2,3)23-17(21)19-11-14(10-15(19)16(20)22-4)24-12-13-8-6-5-7-9-13/h5-9,14-15,17,21H,10-12H2,1-4H3/t14-,15+,17?/m1/s1
InChIKeyFYQBYGIOOMCVKK-CKDQBVIESA-N
MW353.48 g/mol
LogP2.63
Rot. Bonds6

About methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate (PubChem CID 138720564) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
PubChem CID138720564
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Namemethyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](SCc2ccccc2)CN1C(O)OC(C)(C)C
InChIInChI=1S/C18H27NO4S/c1-18(2,3)23-17(21)19-11-14(10-15(19)16(20)22-4)24-12-13-8-6-5-7-9-13/h5-9,14-15,17,21H,10-12H2,1-4H3/t14-,15+,17?/m1/s1
InChIKeyFYQBYGIOOMCVKK-CKDQBVIESA-N
XLogP2.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate
CID 10873850
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 129035880

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate (CID 138720564) is methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](SCc2ccccc2)CN1C(O)OC(C)(C)C.
What is the InChIKey of methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate?
The InChIKey is FYQBYGIOOMCVKK-CKDQBVIESA-N. The full InChI is InChI=1S/C18H27NO4S/c1-18(2,3)23-17(21)19-11-14(10-15(19)16(20)22-4)24-12-13-8-6-5-7-9-13/h5-9,14-15,17,21H,10-12H2,1-4H3/t14-,15+,17?/m1/s1.
What are the key properties of methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate has a molecular weight of 353.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 138720564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).