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

C11H16ClNO3 — CID 171230700

IUPACmethyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1[C@@H](N)CCO.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-15-11(14)9-5-3-2-4-8(9)10(12)6-7-13;/h2-5,10,13H,6-7,12H2,1H3;1H/t10-;/m0./s1
InChIKeyANGOXDXKIKGEON-PPHPATTJSA-N
MW245.71 g/mol
LogP1.28
Rot. Bonds4

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

methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride (PubChem CID 171230700) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
PubChem CID171230700
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Namemethyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1[C@@H](N)CCO.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-15-11(14)9-5-3-2-4-8(9)10(12)6-7-13;/h2-5,10,13H,6-7,12H2,1H3;1H/t10-;/m0./s1
InChIKeyANGOXDXKIKGEON-PPHPATTJSA-N
XLogP1.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
CID 171313856
methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
CID 171270115
3-amino-3-(2-ethylphenyl)propan-1-ol;hydrochloride
CID 170874839
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride (CID 171230700) is methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride is COC(=O)c1ccccc1[C@@H](N)CCO.Cl.
What is the InChIKey of methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride?
The InChIKey is ANGOXDXKIKGEON-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-15-11(14)9-5-3-2-4-8(9)10(12)6-7-13;/h2-5,10,13H,6-7,12H2,1H3;1H/t10-;/m0./s1.
What are the key properties of methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride?
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride is sourced from PubChem (CID 171230700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).