1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone

C6H10F2N2O — CID 103514259

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone
SMILESN[C@H]1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C6H10F2N2O/c7-5(8)6(11)10-2-1-4(9)3-10/h4-5H,1-3,9H2/t4-/m0/s1
InChIKeyDOIBWIQUICWWQZ-BYPYZUCNSA-N
MW164.16 g/mol
LogP-0.19
Rot. Bonds1

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone

1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone (PubChem CID 103514259) has the molecular formula C6H10F2N2O and a molecular weight of 164.16 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone
PubChem CID103514259
Molecular FormulaC6H10F2N2O
Molecular Weight164.16 g/mol
Exact Mass164.08
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone
SMILESN[C@H]1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C6H10F2N2O/c7-5(8)6(11)10-2-1-4(9)3-10/h4-5H,1-3,9H2/t4-/m0/s1
InChIKeyDOIBWIQUICWWQZ-BYPYZUCNSA-N
XLogP-0.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81469316
2,2-difluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 103514154
1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride
CID 119934179
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
CID 103840976
1-(3-aminopyrrolidin-1-yl)-2-propylpentan-1-one
CID 82987887
(3S)-3-aminopyrrolidine-1-carboxamide
CID 59841091
(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119410118
2,2-difluoro-1-(3-methylazetidin-1-yl)ethanone
CID 131153900
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone (CID 103514259) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone is N[C@H]1CCN(C(=O)C(F)F)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone?
The InChIKey is DOIBWIQUICWWQZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10F2N2O/c7-5(8)6(11)10-2-1-4(9)3-10/h4-5H,1-3,9H2/t4-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone?
1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone has a molecular weight of 164.16 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone is sourced from PubChem (CID 103514259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).