methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride

C13H18ClFN2O3 — CID 119702256

IUPACmethyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
SMILESCNCC(C)C(=O)Nc1cc(C(=O)OC)ccc1F.Cl
InChIInChI=1S/C13H17FN2O3.ClH/c1-8(7-15-2)12(17)16-11-6-9(13(18)19-3)4-5-10(11)14;/h4-6,8,15H,7H2,1-3H3,(H,16,17);1H
InChIKeyBYNRXFNXAVSNAH-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.83
Rot. Bonds5

About methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride

methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride (PubChem CID 119702256) has the molecular formula C13H18ClFN2O3 and a molecular weight of 304.75 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
PubChem CID119702256
Molecular FormulaC13H18ClFN2O3
Molecular Weight304.75 g/mol
Exact Mass304.10
IUPAC Namemethyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
SMILESCNCC(C)C(=O)Nc1cc(C(=O)OC)ccc1F.Cl
InChIInChI=1S/C13H17FN2O3.ClH/c1-8(7-15-2)12(17)16-11-6-9(13(18)19-3)4-5-10(11)14;/h4-6,8,15H,7H2,1-3H3,(H,16,17);1H
InChIKeyBYNRXFNXAVSNAH-UHFFFAOYSA-N
XLogP1.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
N-(5-acetamido-2-fluorophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119705048
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
CID 61179435
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196610
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 4-fluoro-3-(2-hydroxyethoxycarbonylamino)benzoate
CID 79346581
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride?
The IUPAC name of methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride (CID 119702256) is methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride is CNCC(C)C(=O)Nc1cc(C(=O)OC)ccc1F.Cl.
What is the InChIKey of methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride?
The InChIKey is BYNRXFNXAVSNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3.ClH/c1-8(7-15-2)12(17)16-11-6-9(13(18)19-3)4-5-10(11)14;/h4-6,8,15H,7H2,1-3H3,(H,16,17);1H.
What are the key properties of methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride?
methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride has a molecular weight of 304.75 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 119702256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).