ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate

C17H22FNO3S — CID 102603469

IUPACethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCSc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO3S/c1-2-22-17(21)13-4-3-10-19(12-13)16(20)9-11-23-15-7-5-14(18)6-8-15/h5-8,13H,2-4,9-12H2,1H3
InChIKeyYZIMOOJUOZJCFE-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.11
Rot. Bonds6

About ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate

ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate (PubChem CID 102603469) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
PubChem CID102603469
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Nameethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCSc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO3S/c1-2-22-17(21)13-4-3-10-19(12-13)16(20)9-11-23-15-7-5-14(18)6-8-15/h5-8,13H,2-4,9-12H2,1H3
InChIKeyYZIMOOJUOZJCFE-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
3-(4-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492388
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-3-carboxylate
CID 51163987
3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397977
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl 1-(3-propoxypropanoyl)piperidine-3-carboxylate
CID 62716842
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate (CID 102603469) is ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCSc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate?
The InChIKey is YZIMOOJUOZJCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-2-22-17(21)13-4-3-10-19(12-13)16(20)9-11-23-15-7-5-14(18)6-8-15/h5-8,13H,2-4,9-12H2,1H3.
What are the key properties of ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate?
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 102603469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).