tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

C23H32N2O5 — CID 10949759

IUPACtert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCOC(=O)CC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H32N2O5/c1-15(2)19-18(16-11-9-8-10-12-16)24-23(6,14-13-17(26)29-7)20(27)25(19)21(28)30-22(3,4)5/h8-12,15,19H,13-14H2,1-7H3/t19-,23+/m1/s1
InChIKeyDDYNBUZDUBAKCY-XXBNENTESA-N
MW416.52 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (PubChem CID 10949759) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
PubChem CID10949759
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nametert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCOC(=O)CC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H32N2O5/c1-15(2)19-18(16-11-9-8-10-12-16)24-23(6,14-13-17(26)29-7)20(27)25(19)21(28)30-22(3,4)5/h8-12,15,19H,13-14H2,1-7H3/t19-,23+/m1/s1
InChIKeyDDYNBUZDUBAKCY-XXBNENTESA-N
XLogP3.99
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-5-methylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 11472924
tert-butyl (2R)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
CID 102241004
tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
CID 101112857
tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 101025937
tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
CID 68746289
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731302
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
CID 102080261
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (3R,5S)-5-tert-butyl-3-(diphenylsilyloxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 173256595
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (CID 10949759) is tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is COC(=O)CC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The InChIKey is DDYNBUZDUBAKCY-XXBNENTESA-N. The full InChI is InChI=1S/C23H32N2O5/c1-15(2)19-18(16-11-9-8-10-12-16)24-23(6,14-13-17(26)29-7)20(27)25(19)21(28)30-22(3,4)5/h8-12,15,19H,13-14H2,1-7H3/t19-,23+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 10949759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).