3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid

C9H14F2N2O4 — CID 155254181

IUPAC3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
SMILESCON(C)C(=O)C1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C9H14F2N2O4/c1-12(17-2)7(14)6-3-4-13(8(15)16)5-9(6,10)11/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyDPTGQQUFUSRFPG-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.64
Rot. Bonds2

About 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid

3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid (PubChem CID 155254181) has the molecular formula C9H14F2N2O4 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
PubChem CID155254181
Molecular FormulaC9H14F2N2O4
Molecular Weight252.22 g/mol
Exact Mass252.09
IUPAC Name3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
SMILESCON(C)C(=O)C1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C9H14F2N2O4/c1-12(17-2)7(14)6-3-4-13(8(15)16)5-9(6,10)11/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyDPTGQQUFUSRFPG-UHFFFAOYSA-N
XLogP0.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid (CID 155254181) is 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid is CON(C)C(=O)C1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is DPTGQQUFUSRFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O4/c1-12(17-2)7(14)6-3-4-13(8(15)16)5-9(6,10)11/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid?
3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155254181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).