methyl 4-[(1R)-1,2-diaminoethyl]benzoate

C10H14N2O2 — CID 66516439

IUPACmethyl 4-[(1R)-1,2-diaminoethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](N)CN)cc1
InChIInChI=1S/C10H14N2O2/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5,9H,6,11-12H2,1H3/t9-/m0/s1
InChIKeyCHRFYTHUBNTZND-VIFPVBQESA-N
MW194.23 g/mol
LogP0.43
Rot. Bonds3

About methyl 4-[(1R)-1,2-diaminoethyl]benzoate

methyl 4-[(1R)-1,2-diaminoethyl]benzoate (PubChem CID 66516439) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 4-[(1R)-1,2-diaminoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1,2-diaminoethyl]benzoate
PubChem CID66516439
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Namemethyl 4-[(1R)-1,2-diaminoethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](N)CN)cc1
InChIInChI=1S/C10H14N2O2/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5,9H,6,11-12H2,1H3/t9-/m0/s1
InChIKeyCHRFYTHUBNTZND-VIFPVBQESA-N
XLogP0.43
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1,2-diaminoethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1,2-diaminoethyl]benzoate (CID 66516439) is methyl 4-[(1R)-1,2-diaminoethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1,2-diaminoethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1,2-diaminoethyl]benzoate is COC(=O)c1ccc([C@@H](N)CN)cc1.
What is the InChIKey of methyl 4-[(1R)-1,2-diaminoethyl]benzoate?
The InChIKey is CHRFYTHUBNTZND-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O2/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5,9H,6,11-12H2,1H3/t9-/m0/s1.
What are the key properties of methyl 4-[(1R)-1,2-diaminoethyl]benzoate?
methyl 4-[(1R)-1,2-diaminoethyl]benzoate has a molecular weight of 194.23 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1,2-diaminoethyl]benzoate is sourced from PubChem (CID 66516439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).