1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid

C12H20F2N2O4 — CID 107481695

IUPAC1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)N(CCO)CC(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H20F2N2O4/c1-8-2-3-16(9(6-8)11(18)19)12(20)15(4-5-17)7-10(13)14/h8-10,17H,2-7H2,1H3,(H,18,19)
InChIKeyZPVRBVXIQKPFLK-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.85
Rot. Bonds5

About 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid

1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 107481695) has the molecular formula C12H20F2N2O4 and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID107481695
Molecular FormulaC12H20F2N2O4
Molecular Weight294.30 g/mol
Exact Mass294.14
IUPAC Name1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)N(CCO)CC(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H20F2N2O4/c1-8-2-3-16(9(6-8)11(18)19)12(20)15(4-5-17)7-10(13)14/h8-10,17H,2-7H2,1H3,(H,18,19)
InChIKeyZPVRBVXIQKPFLK-UHFFFAOYSA-N
XLogP0.85
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid (CID 107481695) is 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(C(=O)N(CCO)CC(F)F)C(C(=O)O)C1.
What is the InChIKey of 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is ZPVRBVXIQKPFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O4/c1-8-2-3-16(9(6-8)11(18)19)12(20)15(4-5-17)7-10(13)14/h8-10,17H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid?
1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107481695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).