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

C9H16FNO — CID 59470886

IUPAC1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C9H16FNO/c1-9(2,3)8(12)7-4-6(10)5-11-7/h6-7,11H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyQLTVZKIKIQCEPI-BQBZGAKWSA-N
MW173.23 g/mol
LogP1.30
Rot. Bonds1

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

1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 59470886) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID59470886
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C9H16FNO/c1-9(2,3)8(12)7-4-6(10)5-11-7/h6-7,11H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyQLTVZKIKIQCEPI-BQBZGAKWSA-N
XLogP1.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-[(2R)-1-methylpyrrolidin-2-yl]propan-1-one
CID 10080791
2,2-Dimethyl-1-(1-methylpyrrolidin-2-YL)propan-1-one
CID 15758088
2,2-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one
CID 59080127
1-(Ethylamino)-1-(4-fluoropyrrolidin-3-yl)propan-2-one
CID 20142461
1-(ethylamino)-1-[(3R,4R)-4-fluoropyrrolidin-3-yl]propan-2-one
CID 53877350
1-(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341258
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470738
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470824
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59476484
1-(4,4-Difluoropyrrolidin-2-yl)-2-methylpropan-1-one
CID 59581067
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668715
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668879

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 59470886) is 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QLTVZKIKIQCEPI-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16FNO/c1-9(2,3)8(12)7-4-6(10)5-11-7/h6-7,11H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 173.23 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59470886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).