methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate

C15H18FNO3S — CID 78918976

IUPACmethyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CSc2ccccc2F)C1
InChIInChI=1S/C15H18FNO3S/c1-20-15(19)11-5-4-8-17(9-11)14(18)10-21-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyJDEOTSOWLMBTGX-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.33
Rot. Bonds4

About methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate

methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 78918976) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID78918976
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Namemethyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CSc2ccccc2F)C1
InChIInChI=1S/C15H18FNO3S/c1-20-15(19)11-5-4-8-17(9-11)14(18)10-21-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyJDEOTSOWLMBTGX-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
Ethyl 1-[(benzylthio)acetyl]-3-piperidinecarboxylate
CID 2940330
Ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 3611303
Ethyl 1-{2-[(4-methylphenyl)thio]ethyl}-3-piperidinecarboxylate hydrochloride
CID 6460105
Methyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 2914521
Ethyl 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine-3-carboxylate
CID 2953143
Ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4174496
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4421049
Ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate
CID 6460106
1-[2-(4-Fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
CID 141014181
1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 153726904
Methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate
CID 132557350

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 78918976) is methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)CSc2ccccc2F)C1.
What is the InChIKey of methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is JDEOTSOWLMBTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-20-15(19)11-5-4-8-17(9-11)14(18)10-21-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10H2,1H3.
What are the key properties of methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78918976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).