2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid

C18H24ClNO3 — CID 123206539

IUPAC2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCC1C(c2cccc(Cl)c2)CC(C)(CC(=O)O)C(=O)N1CC
InChIInChI=1S/C18H24ClNO3/c1-4-15-14(12-7-6-8-13(19)9-12)10-18(3,11-16(21)22)17(23)20(15)5-2/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyFFRLODGTHFBAJA-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.94
Rot. Bonds5

About 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 123206539) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID123206539
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCC1C(c2cccc(Cl)c2)CC(C)(CC(=O)O)C(=O)N1CC
InChIInChI=1S/C18H24ClNO3/c1-4-15-14(12-7-6-8-13(19)9-12)10-18(3,11-16(21)22)17(23)20(15)5-2/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyFFRLODGTHFBAJA-UHFFFAOYSA-N
XLogP3.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 123206539) is 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC1C(c2cccc(Cl)c2)CC(C)(CC(=O)O)C(=O)N1CC.
What is the InChIKey of 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is FFRLODGTHFBAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-4-15-14(12-7-6-8-13(19)9-12)10-18(3,11-16(21)22)17(23)20(15)5-2/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 337.85 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 123206539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).