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

C10H13NO3 — CID 94590796

IUPACmethyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](O)CN)cc1
InChIInChI=1S/C10H13NO3/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5,9,12H,6,11H2,1H3/t9-/m1/s1
InChIKeyLGVRTKBGOMGDTL-SECBINFHSA-N
MW195.22 g/mol
LogP0.47
Rot. Bonds3

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

methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate (PubChem CID 94590796) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
PubChem CID94590796
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](O)CN)cc1
InChIInChI=1S/C10H13NO3/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5,9,12H,6,11H2,1H3/t9-/m1/s1
InChIKeyLGVRTKBGOMGDTL-SECBINFHSA-N
XLogP0.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742
methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
CID 129406904
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate (CID 94590796) is methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate is COC(=O)c1ccc([C@H](O)CN)cc1.
What is the InChIKey of methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate?
The InChIKey is LGVRTKBGOMGDTL-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5,9,12H,6,11H2,1H3/t9-/m1/s1.
What are the key properties of methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate?
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate has a molecular weight of 195.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate is sourced from PubChem (CID 94590796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).