1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid

C12H17F2NO3 — CID 128922387

IUPAC1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid
SMILESCC1CCN(C(=O)C2CC(F)(F)C2)CC1C(=O)O
InChIInChI=1S/C12H17F2NO3/c1-7-2-3-15(6-9(7)11(17)18)10(16)8-4-12(13,14)5-8/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyVBMBFFHZTFKVIS-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.60
Rot. Bonds2

About 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid

1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid (PubChem CID 128922387) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid
PubChem CID128922387
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid
SMILESCC1CCN(C(=O)C2CC(F)(F)C2)CC1C(=O)O
InChIInChI=1S/C12H17F2NO3/c1-7-2-3-15(6-9(7)11(17)18)10(16)8-4-12(13,14)5-8/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyVBMBFFHZTFKVIS-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid (CID 128922387) is 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid is CC1CCN(C(=O)C2CC(F)(F)C2)CC1C(=O)O.
What is the InChIKey of 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid?
The InChIKey is VBMBFFHZTFKVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-7-2-3-15(6-9(7)11(17)18)10(16)8-4-12(13,14)5-8/h7-9H,2-6H2,1H3,(H,17,18).
What are the key properties of 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid?
1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 128922387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).