3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid

C14H20FNO2 — CID 54925531

IUPAC3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-14(2,3)16(9-8-13(17)18)10-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3,(H,17,18)
InChIKeyQZJIIQJMSHRYBL-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.90
Rot. Bonds5

About 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid

3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 54925531) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID54925531
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-14(2,3)16(9-8-13(17)18)10-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3,(H,17,18)
InChIKeyQZJIIQJMSHRYBL-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid
CID 65058574
3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
CID 54925812
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 60833994
3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
CID 82325169
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 54925531) is 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is QZJIIQJMSHRYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-14(2,3)16(9-8-13(17)18)10-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 54925531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).