(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid

C14H20FNO3 — CID 68520307

IUPAC(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid
SMILESCC(COc1cccc(F)c1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C14H20FNO3/c1-10(5-11(8-16)6-14(17)18)9-19-13-4-2-3-12(15)7-13/h2-4,7,10-11H,5-6,8-9,16H2,1H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyHLGINTCDPKNHLH-DTIOYNMSSA-N
MW269.32 g/mol
LogP2.28
Rot. Bonds8

About (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid

(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid (PubChem CID 68520307) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid
PubChem CID68520307
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid
SMILESCC(COc1cccc(F)c1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C14H20FNO3/c1-10(5-11(8-16)6-14(17)18)9-19-13-4-2-3-12(15)7-13/h2-4,7,10-11H,5-6,8-9,16H2,1H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyHLGINTCDPKNHLH-DTIOYNMSSA-N
XLogP2.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
CID 53241288
(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 53240994
(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
CID 53240991
3-(aminomethyl)-4-phenoxybutanoic acid
CID 10104520
(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid
CID 53241285
1-amino-3-(3-fluorophenoxy)propan-2-ol
CID 16784461
(3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid
CID 57144056
3-(3-fluorophenoxy)-2-methoxypropan-1-amine
CID 105452028
(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid
CID 70083704
N-[(2S)-1-aminopropan-2-yl]-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 120506795
1-(3-fluorophenoxy)propan-2-ylhydrazine
CID 82280988
1-(3-fluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262538

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid (CID 68520307) is (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid is CC(COc1cccc(F)c1)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid?
The InChIKey is HLGINTCDPKNHLH-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-10(5-11(8-16)6-14(17)18)9-19-13-4-2-3-12(15)7-13/h2-4,7,10-11H,5-6,8-9,16H2,1H3,(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid?
(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid is sourced from PubChem (CID 68520307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).