ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate

C12H16FNO3 — CID 58919894

IUPACethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(CN)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-3-16-12(15)8(2)17-10-5-4-9(7-14)11(13)6-10/h4-6,8H,3,7,14H2,1-2H3/t8-/m0/s1
InChIKeyNTSRPVWGKLLHND-QMMMGPOBSA-N
MW241.26 g/mol
LogP1.61
Rot. Bonds5

About ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate

ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate (PubChem CID 58919894) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate
PubChem CID58919894
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(CN)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-3-16-12(15)8(2)17-10-5-4-9(7-14)11(13)6-10/h4-6,8H,3,7,14H2,1-2H3/t8-/m0/s1
InChIKeyNTSRPVWGKLLHND-QMMMGPOBSA-N
XLogP1.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate (CID 58919894) is ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(CN)c(F)c1.
What is the InChIKey of ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate?
The InChIKey is NTSRPVWGKLLHND-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-16-12(15)8(2)17-10-5-4-9(7-14)11(13)6-10/h4-6,8H,3,7,14H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate?
ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate has a molecular weight of 241.26 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-(aminomethyl)-3-fluorophenoxy]propanoate is sourced from PubChem (CID 58919894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).