2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid

C12H13F2NO3 — CID 117395806

IUPAC2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid
SMILESNC(Cc1c(F)cc(F)c2c1OCCC2)C(=O)O
InChIInChI=1S/C12H13F2NO3/c13-8-5-9(14)7(4-10(15)12(16)17)11-6(8)2-1-3-18-11/h5,10H,1-4,15H2,(H,16,17)
InChIKeyFXCPUMIMJOJEIZ-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.24
Rot. Bonds3

About 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid

2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid (PubChem CID 117395806) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid
PubChem CID117395806
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid
SMILESNC(Cc1c(F)cc(F)c2c1OCCC2)C(=O)O
InChIInChI=1S/C12H13F2NO3/c13-8-5-9(14)7(4-10(15)12(16)17)11-6(8)2-1-3-18-11/h5,10H,1-4,15H2,(H,16,17)
InChIKeyFXCPUMIMJOJEIZ-UHFFFAOYSA-N
XLogP1.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid (CID 117395806) is 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid is NC(Cc1c(F)cc(F)c2c1OCCC2)C(=O)O.
What is the InChIKey of 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid?
The InChIKey is FXCPUMIMJOJEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-8-5-9(14)7(4-10(15)12(16)17)11-6(8)2-1-3-18-11/h5,10H,1-4,15H2,(H,16,17).
What are the key properties of 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid?
2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid is sourced from PubChem (CID 117395806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).