methyl 3-amino-2-benzylbutanoate;hydrochloride

C12H18ClNO2 — CID 112756577

IUPACmethyl 3-amino-2-benzylbutanoate;hydrochloride
SMILESCOC(=O)C(Cc1ccccc1)C(C)N.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H
InChIKeyCINFYCUDJCUMTC-UHFFFAOYSA-N
MW243.73 g/mol
LogP1.79
Rot. Bonds4

About methyl 3-amino-2-benzylbutanoate;hydrochloride

methyl 3-amino-2-benzylbutanoate;hydrochloride (PubChem CID 112756577) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is methyl 3-amino-2-benzylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-2-benzylbutanoate;hydrochloride
PubChem CID112756577
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namemethyl 3-amino-2-benzylbutanoate;hydrochloride
SMILESCOC(=O)C(Cc1ccccc1)C(C)N.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H
InChIKeyCINFYCUDJCUMTC-UHFFFAOYSA-N
XLogP1.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-benzylbutanoate;hydrochloride?
The IUPAC name of methyl 3-amino-2-benzylbutanoate;hydrochloride (CID 112756577) is methyl 3-amino-2-benzylbutanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-2-benzylbutanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-2-benzylbutanoate;hydrochloride is COC(=O)C(Cc1ccccc1)C(C)N.Cl.
What is the InChIKey of methyl 3-amino-2-benzylbutanoate;hydrochloride?
The InChIKey is CINFYCUDJCUMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H.
What are the key properties of methyl 3-amino-2-benzylbutanoate;hydrochloride?
methyl 3-amino-2-benzylbutanoate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-benzylbutanoate;hydrochloride is sourced from PubChem (CID 112756577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).