tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate

C22H27NO6 — CID 91137559

IUPACtert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C1C(=O)O[C@H](CCc2ccccc2)C1=O
InChIInChI=1S/C22H27NO6/c1-22(2,3)29-21(27)23-13-7-10-15(23)18(24)17-19(25)16(28-20(17)26)12-11-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15-,16+,17?/m0/s1
InChIKeyMQCFSPMHMZIDEU-RTKIROINSA-N
MW401.46 g/mol
LogP2.70
Rot. Bonds5

About tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 91137559) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate
PubChem CID91137559
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nametert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C1C(=O)O[C@H](CCc2ccccc2)C1=O
InChIInChI=1S/C22H27NO6/c1-22(2,3)29-21(27)23-13-7-10-15(23)18(24)17-19(25)16(28-20(17)26)12-11-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15-,16+,17?/m0/s1
InChIKeyMQCFSPMHMZIDEU-RTKIROINSA-N
XLogP2.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
CID 58739361
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate (CID 91137559) is tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C1C(=O)O[C@H](CCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is MQCFSPMHMZIDEU-RTKIROINSA-N. The full InChI is InChI=1S/C22H27NO6/c1-22(2,3)29-21(27)23-13-7-10-15(23)18(24)17-19(25)16(28-20(17)26)12-11-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15-,16+,17?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91137559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).