methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C9H20ClNO2 — CID 45260929

IUPACmethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCOC(=O)C[C@@H](CN)CC(C)C.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-7(2)4-8(6-10)5-9(11)12-3;/h7-8H,4-6,10H2,1-3H3;1H/t8-;/m0./s1
InChIKeyNQNJFRLJTFCGSL-QRPNPIFTSA-N
MW209.72 g/mol
LogP1.59
Rot. Bonds5

About methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 45260929) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID45260929
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Namemethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCOC(=O)C[C@@H](CN)CC(C)C.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-7(2)4-8(6-10)5-9(11)12-3;/h7-8H,4-6,10H2,1-3H3;1H/t8-;/m0./s1
InChIKeyNQNJFRLJTFCGSL-QRPNPIFTSA-N
XLogP1.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 45260929) is methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is COC(=O)C[C@@H](CN)CC(C)C.Cl.
What is the InChIKey of methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is NQNJFRLJTFCGSL-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H19NO2.ClH/c1-7(2)4-8(6-10)5-9(11)12-3;/h7-8H,4-6,10H2,1-3H3;1H/t8-;/m0./s1.
What are the key properties of methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 45260929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).