methyl 2-[(1S)-1-aminoethyl]benzoate

C10H13NO2 — CID 130987830

IUPACmethyl 2-[(1S)-1-aminoethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](C)N
InChIInChI=1S/C10H13NO2/c1-7(11)8-5-3-4-6-9(8)10(12)13-2/h3-7H,11H2,1-2H3/t7-/m0/s1
InChIKeyMLZZUYUFXLIADY-ZETCQYMHSA-N
MW179.22 g/mol
LogP1.49
Rot. Bonds2

About methyl 2-[(1S)-1-aminoethyl]benzoate

methyl 2-[(1S)-1-aminoethyl]benzoate (PubChem CID 130987830) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 2-[(1S)-1-aminoethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-aminoethyl]benzoate
PubChem CID130987830
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 2-[(1S)-1-aminoethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](C)N
InChIInChI=1S/C10H13NO2/c1-7(11)8-5-3-4-6-9(8)10(12)13-2/h3-7H,11H2,1-2H3/t7-/m0/s1
InChIKeyMLZZUYUFXLIADY-ZETCQYMHSA-N
XLogP1.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
methyl 2-(1-aminoethyl)pyridine-3-carboxylate
CID 105438637
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-aminoethyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-aminoethyl]benzoate (CID 130987830) is methyl 2-[(1S)-1-aminoethyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-aminoethyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-aminoethyl]benzoate is COC(=O)c1ccccc1[C@H](C)N.
What is the InChIKey of methyl 2-[(1S)-1-aminoethyl]benzoate?
The InChIKey is MLZZUYUFXLIADY-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(11)8-5-3-4-6-9(8)10(12)13-2/h3-7H,11H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-aminoethyl]benzoate?
methyl 2-[(1S)-1-aminoethyl]benzoate has a molecular weight of 179.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-aminoethyl]benzoate is sourced from PubChem (CID 130987830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).