methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride

C21H24ClFN2O3 — CID 166304316

IUPACmethyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(Cc1cccc(F)c1)NC(=O)c1ccc(C2(CN)CC2)cc1.Cl
InChIInChI=1S/C21H23FN2O3.ClH/c1-27-20(26)18(12-14-3-2-4-17(22)11-14)24-19(25)15-5-7-16(8-6-15)21(13-23)9-10-21;/h2-8,11,18H,9-10,12-13,23H2,1H3,(H,24,25);1H
InChIKeyNRIJMOJGBNPOOP-UHFFFAOYSA-N
MW406.89 g/mol
LogP2.75
Rot. Bonds7

About methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride

methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride (PubChem CID 166304316) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride
PubChem CID166304316
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Namemethyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(Cc1cccc(F)c1)NC(=O)c1ccc(C2(CN)CC2)cc1.Cl
InChIInChI=1S/C21H23FN2O3.ClH/c1-27-20(26)18(12-14-3-2-4-17(22)11-14)24-19(25)15-5-7-16(8-6-15)21(13-23)9-10-21;/h2-8,11,18H,9-10,12-13,23H2,1H3,(H,24,25);1H
InChIKeyNRIJMOJGBNPOOP-UHFFFAOYSA-N
XLogP2.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate
CID 166304324
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methyl (2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoate
CID 134297740
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2R)-2-benzamido-3-(1,3-dihydro-2-benzofuran-5-yl)propanoate
CID 155247481
[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071
methyl 3-(3-fluorophenyl)-2-[[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 102132663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride (CID 166304316) is methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride is COC(=O)C(Cc1cccc(F)c1)NC(=O)c1ccc(C2(CN)CC2)cc1.Cl.
What is the InChIKey of methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride?
The InChIKey is NRIJMOJGBNPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3.ClH/c1-27-20(26)18(12-14-3-2-4-17(22)11-14)24-19(25)15-5-7-16(8-6-15)21(13-23)9-10-21;/h2-8,11,18H,9-10,12-13,23H2,1H3,(H,24,25);1H.
What are the key properties of methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride?
methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 166304316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).