methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride

C11H13ClN2O2 — CID 171260170

IUPACmethyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@@H](N)CC#N)c1.Cl
InChIInChI=1S/C11H12N2O2.ClH/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12;/h2-4,7,10H,5,13H2,1H3;1H/t10-;/m0./s1
InChIKeyUGTVUGLXCWDFKB-PPHPATTJSA-N
MW240.69 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride

methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride (PubChem CID 171260170) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
PubChem CID171260170
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Namemethyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@@H](N)CC#N)c1.Cl
InChIInChI=1S/C11H12N2O2.ClH/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12;/h2-4,7,10H,5,13H2,1H3;1H/t10-;/m0./s1
InChIKeyUGTVUGLXCWDFKB-PPHPATTJSA-N
XLogP1.81
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-cyano-1-phosphanylethyl)benzoate
CID 126663615
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride (CID 171260170) is methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride is COC(=O)c1cccc([C@@H](N)CC#N)c1.Cl.
What is the InChIKey of methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride?
The InChIKey is UGTVUGLXCWDFKB-PPHPATTJSA-N. The full InChI is InChI=1S/C11H12N2O2.ClH/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12;/h2-4,7,10H,5,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride?
methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride has a molecular weight of 240.69 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride is sourced from PubChem (CID 171260170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).