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

C23H29NO6 — CID 91454897

IUPACtert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)C1C(=O)O[C@H](CCc2ccccc2)C1=O
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-22(28)24-14-8-7-11-16(24)19(25)18-20(26)17(29-21(18)27)13-12-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17+,18?/m0/s1
InChIKeyBNWLYSHSFSZUNZ-MYFVLZFPSA-N
MW415.49 g/mol
LogP3.09
Rot. Bonds5

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

tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate (PubChem CID 91454897) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate
PubChem CID91454897
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Nametert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)C1C(=O)O[C@H](CCc2ccccc2)C1=O
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-22(28)24-14-8-7-11-16(24)19(25)18-20(26)17(29-21(18)27)13-12-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17+,18?/m0/s1
InChIKeyBNWLYSHSFSZUNZ-MYFVLZFPSA-N
XLogP3.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.09
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]piperidine-1-carboxylate with MolForge

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Related Compounds

Hapalosin C
CID 168010336
Methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 66731980
methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 66731981
methyl (2R,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 68505885
trans-Methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-fluorophenethyl)piperidine-1-carboxylate
CID 131730451
cis-Methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-fluorophenethyl)piperidine-1-carboxylate
CID 131730452
tert-butyl (4S)-4-(2,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 139293249
tert-butyl (4R)-4-(2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 154638338
tert-butyl (4R)-4-(2,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 154638435
Tert-butyl 4-(2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 156439404
tert-butyl (2R,4R)-4-(2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 156439405
Tert-butyl 4-(2,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 156439601

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate (CID 91454897) is tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[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]piperidine-1-carboxylate?
The InChIKey is BNWLYSHSFSZUNZ-MYFVLZFPSA-N. The full InChI is InChI=1S/C23H29NO6/c1-23(2,3)30-22(28)24-14-8-7-11-16(24)19(25)18-20(26)17(29-21(18)27)13-12-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17+,18?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.09, 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]piperidine-1-carboxylate is sourced from PubChem (CID 91454897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).