[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C16H19ClFNO3 — CID 9119389

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESC[C@H]1CCCN(C(=O)COC(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C16H19ClFNO3/c1-11-4-3-7-19(9-11)15(20)10-22-16(21)8-12-13(17)5-2-6-14(12)18/h2,5-6,11H,3-4,7-10H2,1H3/t11-/m0/s1
InChIKeySIBVADGEJYMZSO-NSHDSACASA-N
MW327.78 g/mol
LogP2.82
Rot. Bonds4

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 9119389) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID9119389
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESC[C@H]1CCCN(C(=O)COC(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C16H19ClFNO3/c1-11-4-3-7-19(9-11)15(20)10-22-16(21)8-12-13(17)5-2-6-14(12)18/h2,5-6,11H,3-4,7-10H2,1H3/t11-/m0/s1
InChIKeySIBVADGEJYMZSO-NSHDSACASA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 9119389) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is C[C@H]1CCCN(C(=O)COC(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is SIBVADGEJYMZSO-NSHDSACASA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-11-4-3-7-19(9-11)15(20)10-22-16(21)8-12-13(17)5-2-6-14(12)18/h2,5-6,11H,3-4,7-10H2,1H3/t11-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 327.78 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 9119389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).