ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate

C21H24FNO3S — CID 45192756

IUPACethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(C)s2)C1
InChIInChI=1S/C21H24FNO3S/c1-3-26-20(25)21(13-16-6-8-17(22)9-7-16)11-4-12-23(14-21)19(24)18-10-5-15(2)27-18/h5-10H,3-4,11-14H2,1-2H3
InChIKeyKRYYFQQQDGPTKJ-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.22
Rot. Bonds5

About ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate

ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 45192756) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID45192756
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Nameethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(C)s2)C1
InChIInChI=1S/C21H24FNO3S/c1-3-26-20(25)21(13-16-6-8-17(22)9-7-16)11-4-12-23(14-21)19(24)18-10-5-15(2)27-18/h5-10H,3-4,11-14H2,1-2H3
InChIKeyKRYYFQQQDGPTKJ-UHFFFAOYSA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate (CID 45192756) is ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(C)s2)C1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is KRYYFQQQDGPTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-3-26-20(25)21(13-16-6-8-17(22)9-7-16)11-4-12-23(14-21)19(24)18-10-5-15(2)27-18/h5-10H,3-4,11-14H2,1-2H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 45192756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).