3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate

C14H20FNO2 — CID 130220273

IUPAC3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCCCc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-10(2)13(16)14(17)18-9-3-4-11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9,16H2,1-2H3
InChIKeyFAZMMXYLWYRINH-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.28
Rot. Bonds6

About 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate

3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate (PubChem CID 130220273) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate
PubChem CID130220273
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCCCc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-10(2)13(16)14(17)18-9-3-4-11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9,16H2,1-2H3
InChIKeyFAZMMXYLWYRINH-UHFFFAOYSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate?
The IUPAC name of 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate (CID 130220273) is 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate.
What is the SMILES notation for 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate?
The canonical SMILES for 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCCCc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate?
The InChIKey is FAZMMXYLWYRINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(2)13(16)14(17)18-9-3-4-11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9,16H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate?
3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate has a molecular weight of 253.32 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)propyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 130220273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).