2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C15H30ClNO3 — CID 126820190

IUPAC2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCC1CCCCO1.Cl
InChIInChI=1S/C15H29NO3.ClH/c1-12(2)9-13(11-16)10-15(17)19-8-6-14-5-3-4-7-18-14;/h12-14H,3-11,16H2,1-2H3;1H/t13-,14?;/m0./s1
InChIKeyCUVZOTUVLUJSNQ-GPFYXIAXSA-N
MW307.86 g/mol
LogP2.92
Rot. Bonds8

About 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 126820190) has the molecular formula C15H30ClNO3 and a molecular weight of 307.86 g/mol. Its IUPAC name is 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID126820190
Molecular FormulaC15H30ClNO3
Molecular Weight307.86 g/mol
Exact Mass307.19
IUPAC Name2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCC1CCCCO1.Cl
InChIInChI=1S/C15H29NO3.ClH/c1-12(2)9-13(11-16)10-15(17)19-8-6-14-5-3-4-7-18-14;/h12-14H,3-11,16H2,1-2H3;1H/t13-,14?;/m0./s1
InChIKeyCUVZOTUVLUJSNQ-GPFYXIAXSA-N
XLogP2.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.86
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
4-(aminomethyl)-1-cyclohexyl-6-methylheptan-2-one
CID 116576928
2-(oxan-2-yl)ethyl prop-2-enoate
CID 141407078
3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155440
oxan-2-ylmethyl 4-amino-3-methoxybutanoate
CID 103158081
propyl 4-(oxan-2-yl)butanoate
CID 142409064
5-methyl-1-(oxan-2-yl)hexan-3-amine
CID 115782296
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
CID 104563584
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155414
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
5-(oxan-2-yl)pentyl acetate
CID 66871710

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 126820190) is 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OCCC1CCCCO1.Cl.
What is the InChIKey of 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is CUVZOTUVLUJSNQ-GPFYXIAXSA-N. The full InChI is InChI=1S/C15H29NO3.ClH/c1-12(2)9-13(11-16)10-15(17)19-8-6-14-5-3-4-7-18-14;/h12-14H,3-11,16H2,1-2H3;1H/t13-,14?;/m0./s1.
What are the key properties of 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 307.86 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 126820190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).