methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride

C10H14ClNO3 — CID 86767461

IUPACmethyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](N)CO)cc1.Cl
InChIInChI=1S/C10H13NO3.ClH/c1-14-10(13)8-4-2-7(3-5-8)9(11)6-12;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1
InChIKeyOBDORQAVVCZMAL-SBSPUUFOSA-N
MW231.68 g/mol
LogP0.89
Rot. Bonds3

About methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride

methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride (PubChem CID 86767461) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride
PubChem CID86767461
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Namemethyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](N)CO)cc1.Cl
InChIInChI=1S/C10H13NO3.ClH/c1-14-10(13)8-4-2-7(3-5-8)9(11)6-12;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1
InChIKeyOBDORQAVVCZMAL-SBSPUUFOSA-N
XLogP0.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride (CID 86767461) is methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride is COC(=O)c1ccc([C@H](N)CO)cc1.Cl.
What is the InChIKey of methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride?
The InChIKey is OBDORQAVVCZMAL-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H13NO3.ClH/c1-14-10(13)8-4-2-7(3-5-8)9(11)6-12;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1.
What are the key properties of methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride?
methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride is sourced from PubChem (CID 86767461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).