methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride

C13H20ClNO3 — CID 171270115

IUPACmethyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccccc1C(=O)OC.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-3-6-11(15)12(14)9-7-4-5-8-10(9)13(16)17-2;/h4-5,7-8,11-12,15H,3,6,14H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyILVILBOYTIUTCR-LYCTWNKOSA-N
MW273.76 g/mol
LogP2.06
Rot. Bonds5

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

methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride (PubChem CID 171270115) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
PubChem CID171270115
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Namemethyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccccc1C(=O)OC.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-3-6-11(15)12(14)9-7-4-5-8-10(9)13(16)17-2;/h4-5,7-8,11-12,15H,3,6,14H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyILVILBOYTIUTCR-LYCTWNKOSA-N
XLogP2.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
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-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride (CID 171270115) is methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride is CCC[C@@H](O)[C@@H](N)c1ccccc1C(=O)OC.Cl.
What is the InChIKey of methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride?
The InChIKey is ILVILBOYTIUTCR-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-3-6-11(15)12(14)9-7-4-5-8-10(9)13(16)17-2;/h4-5,7-8,11-12,15H,3,6,14H2,1-2H3;1H/t11-,12+;/m1./s1.
What are the key properties of methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride?
methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.06, 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-hydroxypentyl]benzoate;hydrochloride is sourced from PubChem (CID 171270115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).