tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C12H26ClNO2 — CID 122164368

IUPACtert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H25NO2.ClH/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5;/h9-10H,6-8,13H2,1-5H3;1H/t10-;/m0./s1
InChIKeyOFUQYQDOPTVDGI-PPHPATTJSA-N
MW251.80 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122164368) has the molecular formula C12H26ClNO2 and a molecular weight of 251.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122164368
Molecular FormulaC12H26ClNO2
Molecular Weight251.80 g/mol
Exact Mass251.17
IUPAC Nametert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H25NO2.ClH/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5;/h9-10H,6-8,13H2,1-5H3;1H/t10-;/m0./s1
InChIKeyOFUQYQDOPTVDGI-PPHPATTJSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155477
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 106448050

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122164368) is tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is OFUQYQDOPTVDGI-PPHPATTJSA-N. The full InChI is InChI=1S/C12H25NO2.ClH/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5;/h9-10H,6-8,13H2,1-5H3;1H/t10-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 251.80 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122164368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).