(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one

C13H16F2N2O — CID 125146963

IUPAC(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one
SMILESC[C@@H](C(=O)N1CC[C@@H](N)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O/c1-8(9-2-3-11(14)12(15)6-9)13(18)17-5-4-10(16)7-17/h2-3,6,8,10H,4-5,7,16H2,1H3/t8-,10-/m1/s1
InChIKeyRIHRUPADCIHTTK-PSASIEDQSA-N
MW254.28 g/mol
LogP1.63
Rot. Bonds2

About (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one

(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one (PubChem CID 125146963) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one
PubChem CID125146963
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one
SMILESC[C@@H](C(=O)N1CC[C@@H](N)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O/c1-8(9-2-3-11(14)12(15)6-9)13(18)17-5-4-10(16)7-17/h2-3,6,8,10H,4-5,7,16H2,1H3/t8-,10-/m1/s1
InChIKeyRIHRUPADCIHTTK-PSASIEDQSA-N
XLogP1.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 119410402
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 119410172
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
1-(3-aminopiperidin-1-yl)-2-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 119378452
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146381
2-(3-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538803
(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146382
1-(4-aminopiperidin-1-yl)-2-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 119373948
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119410247
[(3R)-3-aminopyrrolidin-1-yl]-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanone
CID 124699536
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one;hydrochloride
CID 119410208

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one (CID 125146963) is (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one is C[C@@H](C(=O)N1CC[C@@H](N)C1)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one?
The InChIKey is RIHRUPADCIHTTK-PSASIEDQSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-8(9-2-3-11(14)12(15)6-9)13(18)17-5-4-10(16)7-17/h2-3,6,8,10H,4-5,7,16H2,1H3/t8-,10-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one?
(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one has a molecular weight of 254.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 125146963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).