tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate

C12H25NO2 — CID 65494972

IUPACtert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5/h9-10H,6-8,13H2,1-5H3/t10-/m0/s1
InChIKeyPOJOFZKIWCCJAO-JTQLQIEISA-N
MW215.34 g/mol
LogP2.34
Rot. Bonds5

About tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate

tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 65494972) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID65494972
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Nametert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5/h9-10H,6-8,13H2,1-5H3/t10-/m0/s1
InChIKeyPOJOFZKIWCCJAO-JTQLQIEISA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pregabalin
CID 5486971
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Pregabalin, (R)-
CID 125889
(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid
CID 10197908
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
(3R,4S)-3-Aminomethyl-4,5-dimethyl-hexanoic acid
CID 11171257
4-Methylpregabalin
CID 9834086
tert-Butyl (3R)-3-amino-5-methyl-hexanoate
CID 2733825
t-Butyl-3-aminocyclohexane carboxylate (cis + trans)
CID 45598107
propyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163590
(3S)-5-methyl-3-[(methylazaniumyl)methyl]hexanoate
CID 29984341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 65494972) is tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate is CC(C)C[C@H](CN)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is POJOFZKIWCCJAO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25NO2/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5/h9-10H,6-8,13H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate?
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 215.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 65494972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).