(2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

C14H18BrFN2O — CID 10087948

IUPAC(2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H18BrFN2O/c1-9(10-2-4-11(15)5-3-10)13(17)14(19)18-7-6-12(16)8-18/h2-5,9,12-13H,6-8,17H2,1H3/t9-,12-,13-/m0/s1
InChIKeyZHNBEQRHEJAAIE-XDTLVQLUSA-N
MW329.21 g/mol
LogP2.45
Rot. Bonds3

About (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

(2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (PubChem CID 10087948) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
PubChem CID10087948
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name(2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H18BrFN2O/c1-9(10-2-4-11(15)5-3-10)13(17)14(19)18-7-6-12(16)8-18/h2-5,9,12-13H,6-8,17H2,1H3/t9-,12-,13-/m0/s1
InChIKeyZHNBEQRHEJAAIE-XDTLVQLUSA-N
XLogP2.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (CID 10087948) is (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is C[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The InChIKey is ZHNBEQRHEJAAIE-XDTLVQLUSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-9(10-2-4-11(15)5-3-10)13(17)14(19)18-7-6-12(16)8-18/h2-5,9,12-13H,6-8,17H2,1H3/t9-,12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
(2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one has a molecular weight of 329.21 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 10087948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).