3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid

C10H13NO3 — CID 55277115

IUPAC3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid
SMILESCN[C@H](CO)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c1-11-9(6-12)7-3-2-4-8(5-7)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyRABMSENHXDIONL-SECBINFHSA-N
MW195.22 g/mol
LogP0.64
Rot. Bonds4

About 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid

3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid (PubChem CID 55277115) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid
PubChem CID55277115
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid
SMILESCN[C@H](CO)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c1-11-9(6-12)7-3-2-4-8(5-7)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyRABMSENHXDIONL-SECBINFHSA-N
XLogP0.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
3-[cyclobutyl(methylamino)methyl]benzoic acid
CID 116953914
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-[3-[2-hydroxy-1-(methylamino)ethyl]phenyl]-4-phenylbenzenesulfonamide
CID 67358765
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
CID 159629695
CID 159629695
3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid
CID 90343962
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid?
The IUPAC name of 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid (CID 55277115) is 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid is CN[C@H](CO)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid?
The InChIKey is RABMSENHXDIONL-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-9(6-12)7-3-2-4-8(5-7)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid?
3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid is sourced from PubChem (CID 55277115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).