2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid

C16H21NO3 — CID 166208496

IUPAC2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid
SMILESCc1ccc(C(=O)C2CCN(CC(=O)O)CC2)c(C)c1
InChIInChI=1S/C16H21NO3/c1-11-3-4-14(12(2)9-11)16(20)13-5-7-17(8-6-13)10-15(18)19/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyVZTCHJRSSPNOST-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.28
Rot. Bonds4

About 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid

2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid (PubChem CID 166208496) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid
PubChem CID166208496
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid
SMILESCc1ccc(C(=O)C2CCN(CC(=O)O)CC2)c(C)c1
InChIInChI=1S/C16H21NO3/c1-11-3-4-14(12(2)9-11)16(20)13-5-7-17(8-6-13)10-15(18)19/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyVZTCHJRSSPNOST-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid (CID 166208496) is 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid is Cc1ccc(C(=O)C2CCN(CC(=O)O)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid?
The InChIKey is VZTCHJRSSPNOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-3-4-14(12(2)9-11)16(20)13-5-7-17(8-6-13)10-15(18)19/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid?
2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid has a molecular weight of 275.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 166208496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).