1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione

C21H22F2N2O2 — CID 120744202

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
SMILESNC[C@@H]1CN(C(=O)CCC(=O)c2ccc(F)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N2O2/c22-16-6-7-17(19(23)10-16)20(26)8-9-21(27)25-12-15(11-24)18(13-25)14-4-2-1-3-5-14/h1-7,10,15,18H,8-9,11-13,24H2/t15-,18+/m1/s1
InChIKeyYTKOQQCQHOAVTH-QAPCUYQASA-N
MW372.42 g/mol
LogP3.13
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione (PubChem CID 120744202) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
PubChem CID120744202
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
SMILESNC[C@@H]1CN(C(=O)CCC(=O)c2ccc(F)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N2O2/c22-16-6-7-17(19(23)10-16)20(26)8-9-21(27)25-12-15(11-24)18(13-25)14-4-2-1-3-5-14/h1-7,10,15,18H,8-9,11-13,24H2/t15-,18+/m1/s1
InChIKeyYTKOQQCQHOAVTH-QAPCUYQASA-N
XLogP3.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 120743782
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 120744915
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride
CID 120744371
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120743715
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 120744822
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 120743237
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 120744194
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120743672
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide;hydrochloride
CID 120743515
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione (CID 120744202) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione is NC[C@@H]1CN(C(=O)CCC(=O)c2ccc(F)cc2F)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione?
The InChIKey is YTKOQQCQHOAVTH-QAPCUYQASA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-16-6-7-17(19(23)10-16)20(26)8-9-21(27)25-12-15(11-24)18(13-25)14-4-2-1-3-5-14/h1-7,10,15,18H,8-9,11-13,24H2/t15-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione has a molecular weight of 372.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione is sourced from PubChem (CID 120744202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).