methyl 3-aminobutanoate;hydrochloride

C5H12ClNO2 — CID 12500431

IUPACmethyl 3-aminobutanoate;hydrochloride
SMILESCOC(=O)CC(C)N.Cl
InChIInChI=1S/C5H11NO2.ClH/c1-4(6)3-5(7)8-2;/h4H,3,6H2,1-2H3;1H
InChIKeyYNRQJTGGWNTZLJ-UHFFFAOYSA-N
MW153.61 g/mol
LogP0.32
Rot. Bonds2

About methyl 3-aminobutanoate;hydrochloride

methyl 3-aminobutanoate;hydrochloride (PubChem CID 12500431) has the molecular formula C5H12ClNO2 and a molecular weight of 153.61 g/mol. Its IUPAC name is methyl 3-aminobutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-aminobutanoate;hydrochloride
PubChem CID12500431
Molecular FormulaC5H12ClNO2
Molecular Weight153.61 g/mol
Exact Mass153.06
IUPAC Namemethyl 3-aminobutanoate;hydrochloride
SMILESCOC(=O)CC(C)N.Cl
InChIInChI=1S/C5H11NO2.ClH/c1-4(6)3-5(7)8-2;/h4H,3,6H2,1-2H3;1H
InChIKeyYNRQJTGGWNTZLJ-UHFFFAOYSA-N
XLogP0.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Beta-Aminobutyric Acid
CID 10932
3-Aminobutanoate
CID 25201443
(S)-3-Aminobutyric acid
CID 2761506
Ethyl 3-aminobutyrate
CID 98103
Methyl 3-aminopropanoate hydrochloride
CID 2734767
(R)-3-aminobutanoic acid
CID 5706670
Methyl beta-alanate
CID 192794
2-Aminobutyric acid methyl ester
CID 151013
methyl (2R)-2-aminobutanoate hydrochloride
CID 13283516
Methyl 2-aminobutanoate hydrochloride
CID 13283515
3-Aminobutyrate
CID 22234706
CID 6999806
CID 6999806

Frequently Asked Questions

What is the IUPAC name of methyl 3-aminobutanoate;hydrochloride?
The IUPAC name of methyl 3-aminobutanoate;hydrochloride (CID 12500431) is methyl 3-aminobutanoate;hydrochloride.
What is the SMILES notation for methyl 3-aminobutanoate;hydrochloride?
The canonical SMILES for methyl 3-aminobutanoate;hydrochloride is COC(=O)CC(C)N.Cl.
What is the InChIKey of methyl 3-aminobutanoate;hydrochloride?
The InChIKey is YNRQJTGGWNTZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.ClH/c1-4(6)3-5(7)8-2;/h4H,3,6H2,1-2H3;1H.
What are the key properties of methyl 3-aminobutanoate;hydrochloride?
methyl 3-aminobutanoate;hydrochloride has a molecular weight of 153.61 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminobutanoate;hydrochloride is sourced from PubChem (CID 12500431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).