(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C14H25ClN2O3 — CID 167766432

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCc1noc(C)c1COC(=O)C[C@@H](CN)CC(C)C.Cl
InChIInChI=1S/C14H24N2O3.ClH/c1-9(2)5-12(7-15)6-14(17)18-8-13-10(3)16-19-11(13)4;/h9,12H,5-8,15H2,1-4H3;1H/t12-;/m0./s1
InChIKeyPZIKOZKOPNTHRG-YDALLXLXSA-N
MW304.82 g/mol
LogP2.77
Rot. Bonds7

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 167766432) has the molecular formula C14H25ClN2O3 and a molecular weight of 304.82 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID167766432
Molecular FormulaC14H25ClN2O3
Molecular Weight304.82 g/mol
Exact Mass304.16
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCc1noc(C)c1COC(=O)C[C@@H](CN)CC(C)C.Cl
InChIInChI=1S/C14H24N2O3.ClH/c1-9(2)5-12(7-15)6-14(17)18-8-13-10(3)16-19-11(13)4;/h9,12H,5-8,15H2,1-4H3;1H/t12-;/m0./s1
InChIKeyPZIKOZKOPNTHRG-YDALLXLXSA-N
XLogP2.77
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride with MolForge

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Related Compounds

2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]propanoic acid
CID 104875222
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 82824340
pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155433
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methylpiperidin-1-yl)acetate
CID 71846944
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylbutanamide
CID 47861597
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N,4-dimethylpentanamide
CID 43750713
3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one
CID 82407822

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 167766432) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is Cc1noc(C)c1COC(=O)C[C@@H](CN)CC(C)C.Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is PZIKOZKOPNTHRG-YDALLXLXSA-N. The full InChI is InChI=1S/C14H24N2O3.ClH/c1-9(2)5-12(7-15)6-14(17)18-8-13-10(3)16-19-11(13)4;/h9,12H,5-8,15H2,1-4H3;1H/t12-;/m0./s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 304.82 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 167766432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).