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

C9H18FNO3 — CID 57144056

IUPAC(3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid
SMILESCC(COCF)CC(CN)CC(=O)O
InChIInChI=1S/C9H18FNO3/c1-7(5-14-6-10)2-8(4-11)3-9(12)13/h7-8H,2-6,11H2,1H3,(H,12,13)
InChIKeyOLNFZYBQOUBMKG-UHFFFAOYSA-N
MW207.24 g/mol
LogP1.01
Rot. Bonds8

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

(3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid (PubChem CID 57144056) has the molecular formula C9H18FNO3 and a molecular weight of 207.24 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid
PubChem CID57144056
Molecular FormulaC9H18FNO3
Molecular Weight207.24 g/mol
Exact Mass207.13
IUPAC Name(3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid
SMILESCC(COCF)CC(CN)CC(=O)O
InChIInChI=1S/C9H18FNO3/c1-7(5-14-6-10)2-8(4-11)3-9(12)13/h7-8H,2-6,11H2,1H3,(H,12,13)
InChIKeyOLNFZYBQOUBMKG-UHFFFAOYSA-N
XLogP1.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(3S,5R)-3-(aminomethyl)-5-methylnonanoic acid;hydrochloride
CID 87481836
(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid
CID 68520307
(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate
CID 160547698
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
(3S,5R)-3-(aminomethyl)-5-methylnon-7-enoic acid
CID 57074831
(Z,3S)-3-(aminomethyl)-5-methyldec-7-enoic acid
CID 87482547
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid (CID 57144056) is (3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid is CC(COCF)CC(CN)CC(=O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid?
The InChIKey is OLNFZYBQOUBMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO3/c1-7(5-14-6-10)2-8(4-11)3-9(12)13/h7-8H,2-6,11H2,1H3,(H,12,13).
What are the key properties of (3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid?
(3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid has a molecular weight of 207.24 g/mol, XLogP of 1.01, 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-(fluoromethoxy)-5-methylhexanoic acid is sourced from PubChem (CID 57144056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).