(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

C15H20F2N2O2 — CID 44561118

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CO)Cc1cc(F)ccc1F
InChIInChI=1S/C15H20F2N2O2/c16-11-3-4-14(17)10(6-11)7-12(18)8-15(21)19-5-1-2-13(19)9-20/h3-4,6,12-13,20H,1-2,5,7-9,18H2/t12-,13+/m1/s1
InChIKeyFNEPOABJDPGRRE-OLZOCXBDSA-N
MW298.33 g/mol
LogP1.21
Rot. Bonds5

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 44561118) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID44561118
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CO)Cc1cc(F)ccc1F
InChIInChI=1S/C15H20F2N2O2/c16-11-3-4-14(17)10(6-11)7-12(18)8-15(21)19-5-1-2-13(19)9-20/h3-4,6,12-13,20H,1-2,5,7-9,18H2/t12-,13+/m1/s1
InChIKeyFNEPOABJDPGRRE-OLZOCXBDSA-N
XLogP1.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124702269
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 99634256
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3,9-dimethyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]butan-1-one
CID 163967849
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 10150823
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 71168416
4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one
CID 10403178
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (CID 44561118) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1CO)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is FNEPOABJDPGRRE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c16-11-3-4-14(17)10(6-11)7-12(18)8-15(21)19-5-1-2-13(19)9-20/h3-4,6,12-13,20H,1-2,5,7-9,18H2/t12-,13+/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 298.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 44561118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).