tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate

C23H34N2O3 — CID 101112858

IUPACtert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
SMILESCCCCCC1N=C(c2ccccc2)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H34N2O3/c1-7-8-10-15-18-21(26)25(22(27)28-23(4,5)6)20(16(2)3)19(24-18)17-13-11-9-12-14-17/h9,11-14,16,18,20H,7-8,10,15H2,1-6H3/t18?,20-/m0/s1
InChIKeyUBXWUGGBSHDFTF-IJHRGXPZSA-N
MW386.54 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate

tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate (PubChem CID 101112858) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
PubChem CID101112858
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nametert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
SMILESCCCCCC1N=C(c2ccccc2)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H34N2O3/c1-7-8-10-15-18-21(26)25(22(27)28-23(4,5)6)20(16(2)3)19(24-18)17-13-11-9-12-14-17/h9,11-14,16,18,20H,7-8,10,15H2,1-6H3/t18?,20-/m0/s1
InChIKeyUBXWUGGBSHDFTF-IJHRGXPZSA-N
XLogP5.23
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate (CID 101112858) is tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate is CCCCCC1N=C(c2ccccc2)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate?
The InChIKey is UBXWUGGBSHDFTF-IJHRGXPZSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-7-8-10-15-18-21(26)25(22(27)28-23(4,5)6)20(16(2)3)19(24-18)17-13-11-9-12-14-17/h9,11-14,16,18,20H,7-8,10,15H2,1-6H3/t18?,20-/m0/s1.
What are the key properties of tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate?
tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate is sourced from PubChem (CID 101112858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).