tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate

C24H31FN4O5 — CID 146251948

IUPACtert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)/C=C/C1=CN(c2ccc(F)cc2)C(O)C(N2CCN(C(=O)OC(C)(C)C)CC2)=N1
InChIInChI=1S/C24H31FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-11,16,22,31H,5,12-15H2,1-4H3/b11-8+
InChIKeyBTPGPKDNCBRRAA-DHZHZOJOSA-N
MW474.53 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate (PubChem CID 146251948) has the molecular formula C24H31FN4O5 and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate
PubChem CID146251948
Molecular FormulaC24H31FN4O5
Molecular Weight474.53 g/mol
Exact Mass474.23
IUPAC Nametert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)/C=C/C1=CN(c2ccc(F)cc2)C(O)C(N2CCN(C(=O)OC(C)(C)C)CC2)=N1
InChIInChI=1S/C24H31FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-11,16,22,31H,5,12-15H2,1-4H3/b11-8+
InChIKeyBTPGPKDNCBRRAA-DHZHZOJOSA-N
XLogP2.88
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate (CID 146251948) is tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate is CCOC(=O)/C=C/C1=CN(c2ccc(F)cc2)C(O)C(N2CCN(C(=O)OC(C)(C)C)CC2)=N1.
What is the InChIKey of tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate?
The InChIKey is BTPGPKDNCBRRAA-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H31FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-11,16,22,31H,5,12-15H2,1-4H3/b11-8+.
What are the key properties of tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).