propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate

C12H16FNO2 — CID 12613902

IUPACpropan-2-yl 2-amino-3-fluoro-3-phenylpropanoate
SMILESCC(C)OC(=O)C(N)C(F)c1ccccc1
InChIInChI=1S/C12H16FNO2/c1-8(2)16-12(15)11(14)10(13)9-6-4-3-5-7-9/h3-8,10-11H,14H2,1-2H3
InChIKeyRJWNFQSIDWMJDV-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.98
Rot. Bonds4

About propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate

propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate (PubChem CID 12613902) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-fluoro-3-phenylpropanoate
PubChem CID12613902
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namepropan-2-yl 2-amino-3-fluoro-3-phenylpropanoate
SMILESCC(C)OC(=O)C(N)C(F)c1ccccc1
InChIInChI=1S/C12H16FNO2/c1-8(2)16-12(15)11(14)10(13)9-6-4-3-5-7-9/h3-8,10-11H,14H2,1-2H3
InChIKeyRJWNFQSIDWMJDV-UHFFFAOYSA-N
XLogP1.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate?
The IUPAC name of propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate (CID 12613902) is propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate is CC(C)OC(=O)C(N)C(F)c1ccccc1.
What is the InChIKey of propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate?
The InChIKey is RJWNFQSIDWMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(2)16-12(15)11(14)10(13)9-6-4-3-5-7-9/h3-8,10-11H,14H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate?
propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate has a molecular weight of 225.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-3-fluoro-3-phenylpropanoate is sourced from PubChem (CID 12613902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).