methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride

C11H14ClFN2O3 — CID 119278003

IUPACmethyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)c(NC(=O)[C@@H](C)N)c1.Cl
InChIInChI=1S/C11H13FN2O3.ClH/c1-6(13)10(15)14-9-5-7(11(16)17-2)3-4-8(9)12;/h3-6H,13H2,1-2H3,(H,14,15);1H/t6-;/m1./s1
InChIKeyJAIDUSWLIOUKRV-FYZOBXCZSA-N
MW276.69 g/mol
LogP1.32
Rot. Bonds3

About methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride

methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride (PubChem CID 119278003) has the molecular formula C11H14ClFN2O3 and a molecular weight of 276.69 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
PubChem CID119278003
Molecular FormulaC11H14ClFN2O3
Molecular Weight276.69 g/mol
Exact Mass276.07
IUPAC Namemethyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)c(NC(=O)[C@@H](C)N)c1.Cl
InChIInChI=1S/C11H13FN2O3.ClH/c1-6(13)10(15)14-9-5-7(11(16)17-2)3-4-8(9)12;/h3-6H,13H2,1-2H3,(H,14,15);1H/t6-;/m1./s1
InChIKeyJAIDUSWLIOUKRV-FYZOBXCZSA-N
XLogP1.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43703145
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CID 61179435
methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
CID 119702256
(2R)-N-(5-acetamido-2-fluorophenyl)-2-aminopropanamide;hydrochloride
CID 119279500
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
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methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817
methyl 4-fluoro-3-(2-hydroxyethoxycarbonylamino)benzoate
CID 79346581
(2S)-2-amino-N-(2,4,5-trifluorophenyl)propanamide
CID 62816267
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride (CID 119278003) is methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride is COC(=O)c1ccc(F)c(NC(=O)[C@@H](C)N)c1.Cl.
What is the InChIKey of methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride?
The InChIKey is JAIDUSWLIOUKRV-FYZOBXCZSA-N. The full InChI is InChI=1S/C11H13FN2O3.ClH/c1-6(13)10(15)14-9-5-7(11(16)17-2)3-4-8(9)12;/h3-6H,13H2,1-2H3,(H,14,15);1H/t6-;/m1./s1.
What are the key properties of methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride?
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride has a molecular weight of 276.69 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 119278003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).