2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone

C7H11F2NO2 — CID 121246962

IUPAC2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C7H11F2NO2/c1-12-5-2-3-10(4-5)7(11)6(8)9/h5-6H,2-4H2,1H3/t5-/m0/s1
InChIKeyIYMRPWZGPZPPNA-YFKPBYRVSA-N
MW179.17 g/mol
LogP0.50
Rot. Bonds2

About 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone

2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone (PubChem CID 121246962) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone
PubChem CID121246962
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C7H11F2NO2/c1-12-5-2-3-10(4-5)7(11)6(8)9/h5-6H,2-4H2,1H3/t5-/m0/s1
InChIKeyIYMRPWZGPZPPNA-YFKPBYRVSA-N
XLogP0.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone (CID 121246962) is 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone is CO[C@H]1CCN(C(=O)C(F)F)C1.
What is the InChIKey of 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is IYMRPWZGPZPPNA-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-12-5-2-3-10(4-5)7(11)6(8)9/h5-6H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone?
2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 179.17 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121246962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).