2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate

C14H29NO2 — CID 103284167

IUPAC2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCCCC(C)COC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C14H29NO2/c1-5-6-12(4)10-17-14(16)8-13(9-15)7-11(2)3/h11-13H,5-10,15H2,1-4H3/t12?,13-/m0/s1
InChIKeyFQGDYLJHYPHLCH-ABLWVSNPSA-N
MW243.39 g/mol
LogP2.98
Rot. Bonds9

About 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate

2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 103284167) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID103284167
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCCCC(C)COC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C14H29NO2/c1-5-6-12(4)10-17-14(16)8-13(9-15)7-11(2)3/h11-13H,5-10,15H2,1-4H3/t12?,13-/m0/s1
InChIKeyFQGDYLJHYPHLCH-ABLWVSNPSA-N
XLogP2.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.98
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
Ethyl 2-(piperidin-3-yl)acetate
CID 2760464
ethyl 2-[(3R)-piperidin-3-yl]acetate
CID 7161133
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 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 103284167) is 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate is CCCC(C)COC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is FQGDYLJHYPHLCH-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H29NO2/c1-5-6-12(4)10-17-14(16)8-13(9-15)7-11(2)3/h11-13H,5-10,15H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate?
2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 243.39 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 103284167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).