3-acetylpiperidine-1-carboxylic acid

C8H13NO3 — CID 21076156

IUPAC3-acetylpiperidine-1-carboxylic acid
SMILESCC(=O)C1CCCN(C(=O)O)C1
InChIInChI=1S/C8H13NO3/c1-6(10)7-3-2-4-9(5-7)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyIKDTUQXVPDHHKS-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.97
Rot. Bonds1

About 3-acetylpiperidine-1-carboxylic acid

3-acetylpiperidine-1-carboxylic acid (PubChem CID 21076156) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-acetylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-acetylpiperidine-1-carboxylic acid
PubChem CID21076156
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-acetylpiperidine-1-carboxylic acid
SMILESCC(=O)C1CCCN(C(=O)O)C1
InChIInChI=1S/C8H13NO3/c1-6(10)7-3-2-4-9(5-7)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyIKDTUQXVPDHHKS-UHFFFAOYSA-N
XLogP0.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetylpiperidine-1-carboxylic acid?
The IUPAC name of 3-acetylpiperidine-1-carboxylic acid (CID 21076156) is 3-acetylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-acetylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-acetylpiperidine-1-carboxylic acid is CC(=O)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-acetylpiperidine-1-carboxylic acid?
The InChIKey is IKDTUQXVPDHHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)7-3-2-4-9(5-7)8(11)12/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-acetylpiperidine-1-carboxylic acid?
3-acetylpiperidine-1-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylpiperidine-1-carboxylic acid is sourced from PubChem (CID 21076156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).