3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid

C8H12FNO2 — CID 163534314

IUPAC3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid
SMILESC=C1CN(C)CC(F)C1C(=O)O
InChIInChI=1S/C8H12FNO2/c1-5-3-10(2)4-6(9)7(5)8(11)12/h6-7H,1,3-4H2,2H3,(H,11,12)
InChIKeyDVQRMKSXUDOIDC-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.53
Rot. Bonds1

About 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid

3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid (PubChem CID 163534314) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid
PubChem CID163534314
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid
SMILESC=C1CN(C)CC(F)C1C(=O)O
InChIInChI=1S/C8H12FNO2/c1-5-3-10(2)4-6(9)7(5)8(11)12/h6-7H,1,3-4H2,2H3,(H,11,12)
InChIKeyDVQRMKSXUDOIDC-UHFFFAOYSA-N
XLogP0.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid?
The IUPAC name of 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid (CID 163534314) is 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid is C=C1CN(C)CC(F)C1C(=O)O.
What is the InChIKey of 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid?
The InChIKey is DVQRMKSXUDOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-5-3-10(2)4-6(9)7(5)8(11)12/h6-7H,1,3-4H2,2H3,(H,11,12).
What are the key properties of 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid?
3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid has a molecular weight of 173.19 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-5-methylidenepiperidine-4-carboxylic acid is sourced from PubChem (CID 163534314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).