1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone

C9H13F2NO2 — CID 154547527

IUPAC1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](C(F)F)CCN1C(C)=O
InChIInChI=1S/C9H13F2NO2/c1-5(13)8-7(9(10)11)3-4-12(8)6(2)14/h7-9H,3-4H2,1-2H3/t7-,8+/m0/s1
InChIKeyNESRHPNPFGOBSE-JGVFFNPUSA-N
MW205.20 g/mol
LogP1.08
Rot. Bonds2

About 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone

1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone (PubChem CID 154547527) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone
PubChem CID154547527
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](C(F)F)CCN1C(C)=O
InChIInChI=1S/C9H13F2NO2/c1-5(13)8-7(9(10)11)3-4-12(8)6(2)14/h7-9H,3-4H2,1-2H3/t7-,8+/m0/s1
InChIKeyNESRHPNPFGOBSE-JGVFFNPUSA-N
XLogP1.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone (CID 154547527) is 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1[C@@H](C(F)F)CCN1C(C)=O.
What is the InChIKey of 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone?
The InChIKey is NESRHPNPFGOBSE-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-5(13)8-7(9(10)11)3-4-12(8)6(2)14/h7-9H,3-4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone?
1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone has a molecular weight of 205.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-1-acetyl-3-(difluoromethyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 154547527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).