tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate

C24H30FNO5S — CID 175178356

IUPACtert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1[C@@H](OS(C)(=O)=O)[C@@H](c1ccccc1)c1ccccc1F
InChIInChI=1S/C24H30FNO5S/c1-24(2,3)30-23(27)26-16-10-15-20(26)22(31-32(4,28)29)21(17-11-6-5-7-12-17)18-13-8-9-14-19(18)25/h5-9,11-14,20-22H,10,15-16H2,1-4H3/t20?,21-,22+/m0/s1
InChIKeyWDBDJVLGSYGMQT-JTGIGXABSA-N
MW463.57 g/mol
LogP4.70
Rot. Bonds6

About tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate (PubChem CID 175178356) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate
PubChem CID175178356
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Nametert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1[C@@H](OS(C)(=O)=O)[C@@H](c1ccccc1)c1ccccc1F
InChIInChI=1S/C24H30FNO5S/c1-24(2,3)30-23(27)26-16-10-15-20(26)22(31-32(4,28)29)21(17-11-6-5-7-12-17)18-13-8-9-14-19(18)25/h5-9,11-14,20-22H,10,15-16H2,1-4H3/t20?,21-,22+/m0/s1
InChIKeyWDBDJVLGSYGMQT-JTGIGXABSA-N
XLogP4.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134297889
benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
CID 155656442
tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate
CID 147745670
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 20777964
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate (CID 175178356) is tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1[C@@H](OS(C)(=O)=O)[C@@H](c1ccccc1)c1ccccc1F.
What is the InChIKey of tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The InChIKey is WDBDJVLGSYGMQT-JTGIGXABSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-24(2,3)30-23(27)26-16-10-15-20(26)22(31-32(4,28)29)21(17-11-6-5-7-12-17)18-13-8-9-14-19(18)25/h5-9,11-14,20-22H,10,15-16H2,1-4H3/t20?,21-,22+/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175178356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).