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

C13H26ClNO2 — CID 122163770

IUPACcyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OC1CCCC1.Cl
InChIInChI=1S/C13H25NO2.ClH/c1-10(2)7-11(9-14)8-13(15)16-12-5-3-4-6-12;/h10-12H,3-9,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyVGVMJXYLKUGZQO-MERQFXBCSA-N
MW263.81 g/mol
LogP2.91
Rot. Bonds6

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

cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122163770) has the molecular formula C13H26ClNO2 and a molecular weight of 263.81 g/mol. Its IUPAC name is cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Namecyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122163770
Molecular FormulaC13H26ClNO2
Molecular Weight263.81 g/mol
Exact Mass263.17
IUPAC Namecyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OC1CCCC1.Cl
InChIInChI=1S/C13H25NO2.ClH/c1-10(2)7-11(9-14)8-13(15)16-12-5-3-4-6-12;/h10-12H,3-9,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyVGVMJXYLKUGZQO-MERQFXBCSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
propyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163590
Methyl 3-(aminomethyl)-5-methylhexanoate
CID 65494768
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122164368
Ethyl1-(2-aminoethyl)cyclopentane-1-carboxylatehydrochloride
CID 165691036
tert-Butyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 65494972
Methyl 3-(aminomethyl)hexanoate
CID 15980040
Ethyl 3-(aminomethyl)-5-methylhexanoate
CID 45258001
Ethyl 3-(aminomethyl)hexanoate
CID 53629152
Pregabalin Impurity 67
CID 65494966
Tert-butyl 3-(aminomethyl)-5-methylhexanoate
CID 65494970
Tert-butyl 3-(aminomethyl)hexanoate
CID 121342886

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122163770) is cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OC1CCCC1.Cl.
What is the InChIKey of cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is VGVMJXYLKUGZQO-MERQFXBCSA-N. The full InChI is InChI=1S/C13H25NO2.ClH/c1-10(2)7-11(9-14)8-13(15)16-12-5-3-4-6-12;/h10-12H,3-9,14H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 263.81 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122163770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).