[(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid

C34H31NO3S2 — CID 10603041

IUPAC[(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid
SMILESCC1(C)[C@H](OC(=S)S)CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C34H31NO3S2/c1-33(2)29(38-32(39)40)21-35(30(33)31(36)37-22-23-13-5-3-6-14-23)34(24-15-7-4-8-16-24)27-19-11-9-17-25(27)26-18-10-12-20-28(26)34/h3-20,29-30H,21-22H2,1-2H3,(H,39,40)/t29-,30-/m1/s1
InChIKeyYYPFOIIHVWFBKO-LOYHVIPDSA-N
MW565.76 g/mol
LogP7.01
Rot. Bonds6

About [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid

[(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid (PubChem CID 10603041) has the molecular formula C34H31NO3S2 and a molecular weight of 565.76 g/mol. Its IUPAC name is [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid.

Molecular Properties

Compound Name[(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid
PubChem CID10603041
Molecular FormulaC34H31NO3S2
Molecular Weight565.76 g/mol
Exact Mass565.17
IUPAC Name[(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid
SMILESCC1(C)[C@H](OC(=S)S)CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C34H31NO3S2/c1-33(2)29(38-32(39)40)21-35(30(33)31(36)37-22-23-13-5-3-6-14-23)34(24-15-7-4-8-16-24)27-19-11-9-17-25(27)26-18-10-12-20-28(26)34/h3-20,29-30H,21-22H2,1-2H3,(H,39,40)/t29-,30-/m1/s1
InChIKeyYYPFOIIHVWFBKO-LOYHVIPDSA-N
XLogP7.01
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10840975
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
[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate
CID 100954255
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
methyl (4S)-5-(9-phenylfluoren-9-yl)-4,6-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate
CID 11407105
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711
(2R,3S,4R)-2-(hydroxymethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-3,4-diol
CID 10948738
(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
CID 141334405
benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate
CID 101195615

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid?
The IUPAC name of [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid (CID 10603041) is [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid.
What is the SMILES notation for [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid?
The canonical SMILES for [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid is CC1(C)[C@H](OC(=S)S)CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid?
The InChIKey is YYPFOIIHVWFBKO-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H31NO3S2/c1-33(2)29(38-32(39)40)21-35(30(33)31(36)37-22-23-13-5-3-6-14-23)34(24-15-7-4-8-16-24)27-19-11-9-17-25(27)26-18-10-12-20-28(26)34/h3-20,29-30H,21-22H2,1-2H3,(H,39,40)/t29-,30-/m1/s1.
What are the key properties of [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid?
[(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid has a molecular weight of 565.76 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid is sourced from PubChem (CID 10603041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).