methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate

C11H16N2O2 — CID 178109446

IUPACmethyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(N[C@@H](C)CN)c1
InChIInChI=1S/C11H16N2O2/c1-8(7-12)13-10-5-3-4-9(6-10)11(14)15-2/h3-6,8,13H,7,12H2,1-2H3/t8-/m0/s1
InChIKeyITNJGEFPHSXLCN-QMMMGPOBSA-N
MW208.26 g/mol
LogP1.23
Rot. Bonds4

About methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate

methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate (PubChem CID 178109446) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
PubChem CID178109446
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namemethyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(N[C@@H](C)CN)c1
InChIInChI=1S/C11H16N2O2/c1-8(7-12)13-10-5-3-4-9(6-10)11(14)15-2/h3-6,8,13H,7,12H2,1-2H3/t8-/m0/s1
InChIKeyITNJGEFPHSXLCN-QMMMGPOBSA-N
XLogP1.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate (CID 178109446) is methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate is COC(=O)c1cccc(N[C@@H](C)CN)c1.
What is the InChIKey of methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate?
The InChIKey is ITNJGEFPHSXLCN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(7-12)13-10-5-3-4-9(6-10)11(14)15-2/h3-6,8,13H,7,12H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate?
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate has a molecular weight of 208.26 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate is sourced from PubChem (CID 178109446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).