1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one

C9H14FNO2 — CID 126671339

IUPAC1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](F)C[C@H]1C(C)=O
InChIInChI=1S/C9H14FNO2/c1-3-9(13)11-5-7(10)4-8(11)6(2)12/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyIKSALMMGHJHKLU-SFYZADRCSA-N
MW187.21 g/mol
LogP0.92
Rot. Bonds2

About 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one

1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one (PubChem CID 126671339) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one
PubChem CID126671339
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](F)C[C@H]1C(C)=O
InChIInChI=1S/C9H14FNO2/c1-3-9(13)11-5-7(10)4-8(11)6(2)12/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyIKSALMMGHJHKLU-SFYZADRCSA-N
XLogP0.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one (CID 126671339) is 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one is CCC(=O)N1C[C@H](F)C[C@H]1C(C)=O.
What is the InChIKey of 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one?
The InChIKey is IKSALMMGHJHKLU-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-3-9(13)11-5-7(10)4-8(11)6(2)12/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one?
1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one has a molecular weight of 187.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-acetyl-4-fluoropyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126671339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).