benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

C35H33NO3S2 — CID 10840975

IUPACbenzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
SMILESCSC(=S)O[C@@H]1CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H](C(=O)OCc2ccccc2)C1(C)C
InChIInChI=1S/C35H33NO3S2/c1-34(2)30(39-33(40)41-3)22-36(31(34)32(37)38-23-24-14-6-4-7-15-24)35(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)35/h4-21,30-31H,22-23H2,1-3H3/t30-,31-/m1/s1
InChIKeyWRLMHJYWDFSYTQ-FIRIVFDPSA-N
MW579.79 g/mol
LogP7.45
Rot. Bonds6

About benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (PubChem CID 10840975) has the molecular formula C35H33NO3S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
PubChem CID10840975
Molecular FormulaC35H33NO3S2
Molecular Weight579.79 g/mol
Exact Mass579.19
IUPAC Namebenzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
SMILESCSC(=S)O[C@@H]1CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H](C(=O)OCc2ccccc2)C1(C)C
InChIInChI=1S/C35H33NO3S2/c1-34(2)30(39-33(40)41-3)22-36(31(34)32(37)38-23-24-14-6-4-7-15-24)35(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)35/h4-21,30-31H,22-23H2,1-3H3/t30-,31-/m1/s1
InChIKeyWRLMHJYWDFSYTQ-FIRIVFDPSA-N
XLogP7.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid
CID 10603041
benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479639
benzyl (2S,3S,4R)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479640
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
methyl (4S)-5-(9-phenylfluoren-9-yl)-4,6-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate
CID 11407105
methyl (2S)-4-(2-aminoethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 21341463
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate
CID 100954255
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
(2R,3S,4R)-2-(hydroxymethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-3,4-diol
CID 10948738
trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
CID 118037345
(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
CID 141334405

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (CID 10840975) is benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is CSC(=S)O[C@@H]1CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H](C(=O)OCc2ccccc2)C1(C)C.
What is the InChIKey of benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The InChIKey is WRLMHJYWDFSYTQ-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H33NO3S2/c1-34(2)30(39-33(40)41-3)22-36(31(34)32(37)38-23-24-14-6-4-7-15-24)35(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)35/h4-21,30-31H,22-23H2,1-3H3/t30-,31-/m1/s1.
What are the key properties of benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate has a molecular weight of 579.79 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10840975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).