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

C12H18ClNO3 — CID 171270789

IUPACmethyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1cccc(C(=O)OC)c1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-10(14)11(13)8-5-4-6-9(7-8)12(15)16-2;/h4-7,10-11,14H,3,13H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyMBZVGDSWCHUSFT-DHXVBOOMSA-N
MW259.73 g/mol
LogP1.67
Rot. Bonds4

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

methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride (PubChem CID 171270789) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
PubChem CID171270789
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Namemethyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1cccc(C(=O)OC)c1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-10(14)11(13)8-5-4-6-9(7-8)12(15)16-2;/h4-7,10-11,14H,3,13H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyMBZVGDSWCHUSFT-DHXVBOOMSA-N
XLogP1.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride
CID 171161967
methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride
CID 171270805
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride (CID 171270789) is methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride is CC[C@@H](O)[C@@H](N)c1cccc(C(=O)OC)c1.Cl.
What is the InChIKey of methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride?
The InChIKey is MBZVGDSWCHUSFT-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-3-10(14)11(13)8-5-4-6-9(7-8)12(15)16-2;/h4-7,10-11,14H,3,13H2,1-2H3;1H/t10-,11+;/m1./s1.
What are the key properties of methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride?
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride is sourced from PubChem (CID 171270789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).