methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride

C12H16ClNO2 — CID 171211058

IUPACmethyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
SMILESC=CC[C@@H](N)c1ccccc1C(=O)OC.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-3-6-11(13)9-7-4-5-8-10(9)12(14)15-2;/h3-5,7-8,11H,1,6,13H2,2H3;1H/t11-;/m1./s1
InChIKeyAYUUYOZUWGHXCJ-RFVHGSKJSA-N
MW241.72 g/mol
LogP2.47
Rot. Bonds4

About methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride

methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride (PubChem CID 171211058) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
PubChem CID171211058
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
SMILESC=CC[C@@H](N)c1ccccc1C(=O)OC.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-3-6-11(13)9-7-4-5-8-10(9)12(14)15-2;/h3-5,7-8,11H,1,6,13H2,2H3;1H/t11-;/m1./s1
InChIKeyAYUUYOZUWGHXCJ-RFVHGSKJSA-N
XLogP2.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 171211043
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
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methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
CID 171313856
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111
1-[2-(2-methoxyethoxy)phenyl]but-3-en-1-amine
CID 116660305
methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
CID 171270115
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride (CID 171211058) is methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride is C=CC[C@@H](N)c1ccccc1C(=O)OC.Cl.
What is the InChIKey of methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride?
The InChIKey is AYUUYOZUWGHXCJ-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-3-6-11(13)9-7-4-5-8-10(9)12(14)15-2;/h3-5,7-8,11H,1,6,13H2,2H3;1H/t11-;/m1./s1.
What are the key properties of methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride?
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride is sourced from PubChem (CID 171211058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).