tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C21H31NO7S — CID 87420592

IUPACtert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCOS(C)(=O)=O)(C(=O)OC(C)(C)C)[C@H](CO)C1=O
InChIInChI=1S/C21H31NO7S/c1-15(16-9-7-6-8-10-16)22-14-21(17(13-23)18(22)24,11-12-28-30(5,26)27)19(25)29-20(2,3)4/h6-10,15,17,23H,11-14H2,1-5H3/t15-,17-,21-/m1/s1
InChIKeyZYXRYMJOMKFPDZ-QLVMHMETSA-N
MW441.55 g/mol
LogP1.89
Rot. Bonds8

About tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 87420592) has the molecular formula C21H31NO7S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID87420592
Molecular FormulaC21H31NO7S
Molecular Weight441.55 g/mol
Exact Mass441.18
IUPAC Nametert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCOS(C)(=O)=O)(C(=O)OC(C)(C)C)[C@H](CO)C1=O
InChIInChI=1S/C21H31NO7S/c1-15(16-9-7-6-8-10-16)22-14-21(17(13-23)18(22)24,11-12-28-30(5,26)27)19(25)29-20(2,3)4/h6-10,15,17,23H,11-14H2,1-5H3/t15-,17-,21-/m1/s1
InChIKeyZYXRYMJOMKFPDZ-QLVMHMETSA-N
XLogP1.89
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 86664648
tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160828848
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 163846032
tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160615432
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 161113047
tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 143715078
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 162179336
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 87420592) is tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@@](CCOS(C)(=O)=O)(C(=O)OC(C)(C)C)[C@H](CO)C1=O.
What is the InChIKey of tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is ZYXRYMJOMKFPDZ-QLVMHMETSA-N. The full InChI is InChI=1S/C21H31NO7S/c1-15(16-9-7-6-8-10-16)22-14-21(17(13-23)18(22)24,11-12-28-30(5,26)27)19(25)29-20(2,3)4/h6-10,15,17,23H,11-14H2,1-5H3/t15-,17-,21-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 87420592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).