2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid

C15H17Cl2FN2O4 — CID 128992651

IUPAC2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(C(=O)c2cc(F)c(Cl)cc2Cl)CCO1
InChIInChI=1S/C15H17Cl2FN2O4/c1-19(8-14(21)22)6-9-7-20(2-3-24-9)15(23)10-4-13(18)12(17)5-11(10)16/h4-5,9H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyOSGBBMIDNRXHHJ-UHFFFAOYSA-N
MW379.22 g/mol
LogP1.99
Rot. Bonds5

About 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 128992651) has the molecular formula C15H17Cl2FN2O4 and a molecular weight of 379.22 g/mol. Its IUPAC name is 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID128992651
Molecular FormulaC15H17Cl2FN2O4
Molecular Weight379.22 g/mol
Exact Mass378.05
IUPAC Name2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(C(=O)c2cc(F)c(Cl)cc2Cl)CCO1
InChIInChI=1S/C15H17Cl2FN2O4/c1-19(8-14(21)22)6-9-7-20(2-3-24-9)15(23)10-4-13(18)12(17)5-11(10)16/h4-5,9H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyOSGBBMIDNRXHHJ-UHFFFAOYSA-N
XLogP1.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chloro-2-methoxybenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 120606962
2-[[4-(5-chlorothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 128972799
[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone
CID 82771247
2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122073549
2-[[4-[2-(2-fluorophenyl)acetyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 128966246
2-[[(2R)-4-(5,6-dimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129476430
2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129476856
2-[[4-[2-[2-(dimethylamino)ethoxy]benzoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120607008
2-[[(2R)-4-(1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129343303
2-[methyl-[[4-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
CID 128974742
2-[[(2S)-4-(4-cyclohexylbenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129476565
2-[[4-[1-(4-fluorophenyl)cyclopropanecarbonyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120607070

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid (CID 128992651) is 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CN(C(=O)c2cc(F)c(Cl)cc2Cl)CCO1.
What is the InChIKey of 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is OSGBBMIDNRXHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2FN2O4/c1-19(8-14(21)22)6-9-7-20(2-3-24-9)15(23)10-4-13(18)12(17)5-11(10)16/h4-5,9H,2-3,6-8H2,1H3,(H,21,22).
What are the key properties of 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 379.22 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 128992651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).