ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate

C16H23FN2O4S — CID 86660069

IUPACethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)N1CCC(F)(c2nc(C(=O)OCC)cs2)CC1
InChIInChI=1S/C16H23FN2O4S/c1-3-5-10-23-15(21)19-8-6-16(17,7-9-19)14-18-12(11-24-14)13(20)22-4-2/h11H,3-10H2,1-2H3
InChIKeyFRHQGONKPWPBLW-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 86660069) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID86660069
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Nameethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)N1CCC(F)(c2nc(C(=O)OCC)cs2)CC1
InChIInChI=1S/C16H23FN2O4S/c1-3-5-10-23-15(21)19-8-6-16(17,7-9-19)14-18-12(11-24-14)13(20)22-4-2/h11H,3-10H2,1-2H3
InChIKeyFRHQGONKPWPBLW-UHFFFAOYSA-N
XLogP3.52
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate (CID 86660069) is ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate is CCCCOC(=O)N1CCC(F)(c2nc(C(=O)OCC)cs2)CC1.
What is the InChIKey of ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is FRHQGONKPWPBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-3-5-10-23-15(21)19-8-6-16(17,7-9-19)14-18-12(11-24-14)13(20)22-4-2/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-butoxycarbonyl-4-fluoropiperidin-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86660069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).