methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride

C14H22ClNO3 — CID 171270111

IUPACmethyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccccc1C(=O)OC.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-4-9(2)13(16)12(15)10-7-5-6-8-11(10)14(17)18-3;/h5-9,12-13,16H,4,15H2,1-3H3;1H/t9?,12-,13+;/m0./s1
InChIKeyIAAUTVGJFAHNTQ-JFMACRAOSA-N
MW287.79 g/mol
LogP2.30
Rot. Bonds5

About methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride

methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride (PubChem CID 171270111) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
PubChem CID171270111
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Namemethyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccccc1C(=O)OC.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-4-9(2)13(16)12(15)10-7-5-6-8-11(10)14(17)18-3;/h5-9,12-13,16H,4,15H2,1-3H3;1H/t9?,12-,13+;/m0./s1
InChIKeyIAAUTVGJFAHNTQ-JFMACRAOSA-N
XLogP2.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
CID 171270115
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
CID 171313856
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride (CID 171270111) is methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1ccccc1C(=O)OC.Cl.
What is the InChIKey of methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride?
The InChIKey is IAAUTVGJFAHNTQ-JFMACRAOSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-4-9(2)13(16)12(15)10-7-5-6-8-11(10)14(17)18-3;/h5-9,12-13,16H,4,15H2,1-3H3;1H/t9?,12-,13+;/m0./s1.
What are the key properties of methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride?
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride is sourced from PubChem (CID 171270111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).