butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate

C13H18FNO2 — CID 6426972

IUPACbutyl (2R)-2-amino-3-(4-fluorophenyl)propanoate
SMILESCCCCOC(=O)[C@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-2-3-8-17-13(16)12(15)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9,15H2,1H3/t12-/m1/s1
InChIKeyCKGLWHWHYHOWQJ-GFCCVEGCSA-N
MW239.29 g/mol
LogP2.04
Rot. Bonds6

About butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate

butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate (PubChem CID 6426972) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namebutyl (2R)-2-amino-3-(4-fluorophenyl)propanoate
PubChem CID6426972
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namebutyl (2R)-2-amino-3-(4-fluorophenyl)propanoate
SMILESCCCCOC(=O)[C@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-2-3-8-17-13(16)12(15)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9,15H2,1H3/t12-/m1/s1
InChIKeyCKGLWHWHYHOWQJ-GFCCVEGCSA-N
XLogP2.04
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 ≤ 52.04
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 butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate?
The IUPAC name of butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate (CID 6426972) is butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate?
The canonical SMILES for butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate is CCCCOC(=O)[C@H](N)Cc1ccc(F)cc1.
What is the InChIKey of butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate?
The InChIKey is CKGLWHWHYHOWQJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-2-3-8-17-13(16)12(15)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9,15H2,1H3/t12-/m1/s1.
What are the key properties of butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate?
butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate has a molecular weight of 239.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-amino-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 6426972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).