[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C15H17ClFNO3 — CID 23762160

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCC1CCCN(C(=O)COC(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H17ClFNO3/c1-10-3-2-6-18(8-10)14(19)9-21-15(20)12-5-4-11(17)7-13(12)16/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyIYDFDXIVSQHWJP-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.89
Rot. Bonds3

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 23762160) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID23762160
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCC1CCCN(C(=O)COC(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H17ClFNO3/c1-10-3-2-6-18(8-10)14(19)9-21-15(20)12-5-4-11(17)7-13(12)16/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyIYDFDXIVSQHWJP-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2346530
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500183
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029436
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 23860033
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009944
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2346750
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840667
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25039005
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 23762160) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate is CC1CCCN(C(=O)COC(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is IYDFDXIVSQHWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-10-3-2-6-18(8-10)14(19)9-21-15(20)12-5-4-11(17)7-13(12)16/h4-5,7,10H,2-3,6,8-9H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 313.76 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 23762160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).