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

C8H14FNO — CID 59668879

IUPAC1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C8H14FNO/c1-5(2)8(11)7-3-6(9)4-10-7/h5-7,10H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyUPLMCZGJFSQPMX-RQJHMYQMSA-N
MW159.20 g/mol
LogP0.91
Rot. Bonds2

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

1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one (PubChem CID 59668879) has the molecular formula C8H14FNO and a molecular weight of 159.20 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
PubChem CID59668879
Molecular FormulaC8H14FNO
Molecular Weight159.20 g/mol
Exact Mass159.11
IUPAC Name1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C8H14FNO/c1-5(2)8(11)7-3-6(9)4-10-7/h5-7,10H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyUPLMCZGJFSQPMX-RQJHMYQMSA-N
XLogP0.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one (CID 59668879) is 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one?
The InChIKey is UPLMCZGJFSQPMX-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14FNO/c1-5(2)8(11)7-3-6(9)4-10-7/h5-7,10H,3-4H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one?
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one has a molecular weight of 159.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59668879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).