2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal

C13H18FNO2 — CID 139482129

IUPAC2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal
SMILESC[C@H](c1ccc(F)cc1)[C@@H](C)OCC(N)C=O
InChIInChI=1S/C13H18FNO2/c1-9(10(2)17-8-13(15)7-16)11-3-5-12(14)6-4-11/h3-7,9-10,13H,8,15H2,1-2H3/t9-,10+,13?/m0/s1
InChIKeyGRPDHDTXCXTPPJ-RGPRDZHESA-N
MW239.29 g/mol
LogP1.86
Rot. Bonds6

About 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal

2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal (PubChem CID 139482129) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal.

Molecular Properties

Compound Name2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal
PubChem CID139482129
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal
SMILESC[C@H](c1ccc(F)cc1)[C@@H](C)OCC(N)C=O
InChIInChI=1S/C13H18FNO2/c1-9(10(2)17-8-13(15)7-16)11-3-5-12(14)6-4-11/h3-7,9-10,13H,8,15H2,1-2H3/t9-,10+,13?/m0/s1
InChIKeyGRPDHDTXCXTPPJ-RGPRDZHESA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal?
The IUPAC name of 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal (CID 139482129) is 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal.
What is the SMILES notation for 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal?
The canonical SMILES for 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal is C[C@H](c1ccc(F)cc1)[C@@H](C)OCC(N)C=O.
What is the InChIKey of 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal?
The InChIKey is GRPDHDTXCXTPPJ-RGPRDZHESA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(10(2)17-8-13(15)7-16)11-3-5-12(14)6-4-11/h3-7,9-10,13H,8,15H2,1-2H3/t9-,10+,13?/m0/s1.
What are the key properties of 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal?
2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal has a molecular weight of 239.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal is sourced from PubChem (CID 139482129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).