ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate

C17H22FNO3S — CID 6459509

IUPACethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSCc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO3S/c1-2-22-17(21)14-4-3-9-19(10-14)16(20)12-23-11-13-5-7-15(18)8-6-13/h5-8,14H,2-4,9-12H2,1H3
InChIKeyHDGHHBWNWWIUAP-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.86
Rot. Bonds6

About ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 6459509) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate
PubChem CID6459509
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Nameethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSCc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO3S/c1-2-22-17(21)14-4-3-9-19(10-14)16(20)12-23-11-13-5-7-15(18)8-6-13/h5-8,14H,2-4,9-12H2,1H3
InChIKeyHDGHHBWNWWIUAP-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate (CID 6459509) is ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSCc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate?
The InChIKey is HDGHHBWNWWIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-2-22-17(21)14-4-3-9-19(10-14)16(20)12-23-11-13-5-7-15(18)8-6-13/h5-8,14H,2-4,9-12H2,1H3.
What are the key properties of ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 6459509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).