tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C21H30FN2O3+ — CID 178150512

IUPACtert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESC=C(CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)[C@@H](O)c1ccc(C)c(F)c1
InChIInChI=1S/C21H30FN2O3/c1-14-7-8-17(11-18(14)22)19(25)15(2)12-23-9-10-24(16(3)13-23)20(26)27-21(4,5)6/h7-8,11,19,25H,2,9-10,12-13H2,1,3-6H3/q+1/t19-/m1/s1
InChIKeyDLUNJOAGEJZKHK-LJQANCHMSA-N
MW377.48 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178150512) has the molecular formula C21H30FN2O3+ and a molecular weight of 377.48 g/mol. Its IUPAC name is tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178150512
Molecular FormulaC21H30FN2O3+
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nametert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESC=C(CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)[C@@H](O)c1ccc(C)c(F)c1
InChIInChI=1S/C21H30FN2O3/c1-14-7-8-17(11-18(14)22)19(25)15(2)12-23-9-10-24(16(3)13-23)20(26)27-21(4,5)6/h7-8,11,19,25H,2,9-10,12-13H2,1,3-6H3/q+1/t19-/m1/s1
InChIKeyDLUNJOAGEJZKHK-LJQANCHMSA-N
XLogP3.45
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178150512) is tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is C=C(CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)[C@@H](O)c1ccc(C)c(F)c1.
What is the InChIKey of tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is DLUNJOAGEJZKHK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30FN2O3/c1-14-7-8-17(11-18(14)22)19(25)15(2)12-23-9-10-24(16(3)13-23)20(26)27-21(4,5)6/h7-8,11,19,25H,2,9-10,12-13H2,1,3-6H3/q+1/t19-/m1/s1.
What are the key properties of tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178150512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).