4-formyl-2-methylpiperidine-1-carboxylic acid

C8H13NO3 — CID 174419817

IUPAC4-formyl-2-methylpiperidine-1-carboxylic acid
SMILESCC1CC(C=O)CCN1C(=O)O
InChIInChI=1S/C8H13NO3/c1-6-4-7(5-10)2-3-9(6)8(11)12/h5-7H,2-4H2,1H3,(H,11,12)
InChIKeyBYXQJSXWVLNONM-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.96
Rot. Bonds1

About 4-formyl-2-methylpiperidine-1-carboxylic acid

4-formyl-2-methylpiperidine-1-carboxylic acid (PubChem CID 174419817) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-formyl-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-formyl-2-methylpiperidine-1-carboxylic acid
PubChem CID174419817
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-formyl-2-methylpiperidine-1-carboxylic acid
SMILESCC1CC(C=O)CCN1C(=O)O
InChIInChI=1S/C8H13NO3/c1-6-4-7(5-10)2-3-9(6)8(11)12/h5-7H,2-4H2,1H3,(H,11,12)
InChIKeyBYXQJSXWVLNONM-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-formyl-2-methylpiperidine-1-carboxylic acid (CID 174419817) is 4-formyl-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-formyl-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-formyl-2-methylpiperidine-1-carboxylic acid is CC1CC(C=O)CCN1C(=O)O.
What is the InChIKey of 4-formyl-2-methylpiperidine-1-carboxylic acid?
The InChIKey is BYXQJSXWVLNONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6-4-7(5-10)2-3-9(6)8(11)12/h5-7H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-formyl-2-methylpiperidine-1-carboxylic acid?
4-formyl-2-methylpiperidine-1-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 174419817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).