ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate

C23H33NO6 — CID 101489171

IUPACditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
SMILESC[C@H](c1ccccc1)N1C(=O)CC(C)(O)C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO6/c1-15(16-12-10-9-11-13-16)24-17(25)14-22(8,28)23(24,18(26)29-20(2,3)4)19(27)30-21(5,6)7/h9-13,15,28H,14H2,1-8H3/t15-,22?/m1/s1
InChIKeyZKEJTTQXCCPSIF-JGHKVMFLSA-N
MW419.52 g/mol
LogP3.15
Rot. Bonds4

About ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate

ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate (PubChem CID 101489171) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
PubChem CID101489171
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Nameditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
SMILESC[C@H](c1ccccc1)N1C(=O)CC(C)(O)C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO6/c1-15(16-12-10-9-11-13-16)24-17(25)14-22(8,28)23(24,18(26)29-20(2,3)4)19(27)30-21(5,6)7/h9-13,15,28H,14H2,1-8H3/t15-,22?/m1/s1
InChIKeyZKEJTTQXCCPSIF-JGHKVMFLSA-N
XLogP3.15
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate
CID 139041836
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate
CID 142700775
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
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
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
tert-butyl N-[(1S)-1-[(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10314722

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate?
The IUPAC name of ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate (CID 101489171) is ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate is C[C@H](c1ccccc1)N1C(=O)CC(C)(O)C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate?
The InChIKey is ZKEJTTQXCCPSIF-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H33NO6/c1-15(16-12-10-9-11-13-16)24-17(25)14-22(8,28)23(24,18(26)29-20(2,3)4)19(27)30-21(5,6)7/h9-13,15,28H,14H2,1-8H3/t15-,22?/m1/s1.
What are the key properties of ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate?
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate has a molecular weight of 419.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 101489171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).