ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate

C18H26FNO5S — CID 59233990

IUPACethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C18H26FNO5S/c1-3-24-18(21)20-10-8-14(9-11-20)5-4-12-25-15-6-7-17(16(19)13-15)26(2,22)23/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyYZMJCRRZSDHLCD-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.26
Rot. Bonds7

About ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate

ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate (PubChem CID 59233990) has the molecular formula C18H26FNO5S and a molecular weight of 387.47 g/mol. Its IUPAC name is ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
PubChem CID59233990
Molecular FormulaC18H26FNO5S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Nameethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C18H26FNO5S/c1-3-24-18(21)20-10-8-14(9-11-20)5-4-12-25-15-6-7-17(16(19)13-15)26(2,22)23/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyYZMJCRRZSDHLCD-UHFFFAOYSA-N
XLogP3.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate (CID 59233990) is ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The InChIKey is YZMJCRRZSDHLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO5S/c1-3-24-18(21)20-10-8-14(9-11-20)5-4-12-25-15-6-7-17(16(19)13-15)26(2,22)23/h6-7,13-14H,3-5,8-12H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59233990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).