3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid

C12H21NO3 — CID 90240603

IUPAC3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid
SMILESCC(=O)N1CCC(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-9(14)13-6-4-10(5-7-13)8-12(2,3)11(15)16/h10H,4-8H2,1-3H3,(H,15,16)
InChIKeyBFPVJXMNCISNKG-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds3

About 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid

3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid (PubChem CID 90240603) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid
PubChem CID90240603
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid
SMILESCC(=O)N1CCC(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-9(14)13-6-4-10(5-7-13)8-12(2,3)11(15)16/h10H,4-8H2,1-3H3,(H,15,16)
InChIKeyBFPVJXMNCISNKG-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid (CID 90240603) is 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid is CC(=O)N1CCC(CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid?
The InChIKey is BFPVJXMNCISNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(14)13-6-4-10(5-7-13)8-12(2,3)11(15)16/h10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid?
3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 90240603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).