3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid

C12H14FNO2 — CID 117319388

IUPAC3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc2c(cc1F)CCC2
InChIInChI=1S/C12H14FNO2/c13-10-5-8-3-1-2-7(8)4-9(10)11(14)6-12(15)16/h4-5,11H,1-3,6,14H2,(H,15,16)
InChIKeyWEYOLELNDJLWBK-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.79
Rot. Bonds3

About 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid

3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 117319388) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID117319388
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc2c(cc1F)CCC2
InChIInChI=1S/C12H14FNO2/c13-10-5-8-3-1-2-7(8)4-9(10)11(14)6-12(15)16/h4-5,11H,1-3,6,14H2,(H,15,16)
InChIKeyWEYOLELNDJLWBK-UHFFFAOYSA-N
XLogP1.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-amine
CID 83988283
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
CID 170872566
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84703787
3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359464

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The IUPAC name of 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 117319388) is 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid is NC(CC(=O)O)c1cc2c(cc1F)CCC2.
What is the InChIKey of 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is WEYOLELNDJLWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-10-5-8-3-1-2-7(8)4-9(10)11(14)6-12(15)16/h4-5,11H,1-3,6,14H2,(H,15,16).
What are the key properties of 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid?
3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 223.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 117319388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).