(3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid

C13H18FNO3 — CID 57249613

IUPAC(3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid
SMILESC[C@@H](C[C@H](CN)CC(=O)O)Oc1ccccc1F
InChIInChI=1S/C13H18FNO3/c1-9(6-10(8-15)7-13(16)17)18-12-5-3-2-4-11(12)14/h2-5,9-10H,6-8,15H2,1H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyJHWOUEWSTXRSMC-UWVGGRQHSA-N
MW255.29 g/mol
LogP2.03
Rot. Bonds7

About (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid

(3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid (PubChem CID 57249613) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid
PubChem CID57249613
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name(3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid
SMILESC[C@@H](C[C@H](CN)CC(=O)O)Oc1ccccc1F
InChIInChI=1S/C13H18FNO3/c1-9(6-10(8-15)7-13(16)17)18-12-5-3-2-4-11(12)14/h2-5,9-10H,6-8,15H2,1H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyJHWOUEWSTXRSMC-UWVGGRQHSA-N
XLogP2.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid?
The IUPAC name of (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid (CID 57249613) is (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid.
What is the SMILES notation for (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid?
The canonical SMILES for (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid is C[C@@H](C[C@H](CN)CC(=O)O)Oc1ccccc1F.
What is the InChIKey of (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid?
The InChIKey is JHWOUEWSTXRSMC-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(6-10(8-15)7-13(16)17)18-12-5-3-2-4-11(12)14/h2-5,9-10H,6-8,15H2,1H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid?
(3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(aminomethyl)-5-(2-fluorophenoxy)hexanoic acid is sourced from PubChem (CID 57249613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).