1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid

C12H14F2N2O3 — CID 122052517

IUPAC1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(OC(F)F)cn2)C1
InChIInChI=1S/C12H14F2N2O3/c1-12(10(17)18)4-5-16(7-12)9-3-2-8(6-15-9)19-11(13)14/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyIUZYBUKRUGUNIS-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.98
Rot. Bonds4

About 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid

1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052517) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052517
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(OC(F)F)cn2)C1
InChIInChI=1S/C12H14F2N2O3/c1-12(10(17)18)4-5-16(7-12)9-3-2-8(6-15-9)19-11(13)14/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyIUZYBUKRUGUNIS-UHFFFAOYSA-N
XLogP1.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122052517) is 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ccc(OC(F)F)cn2)C1.
What is the InChIKey of 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IUZYBUKRUGUNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-12(10(17)18)4-5-16(7-12)9-3-2-8(6-15-9)19-11(13)14/h2-3,6,11H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 272.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).