[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

C21H24ClN2O4+ — CID 7768557

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C[NH+]2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O4/c1-15(20(25)23-19-4-2-3-18(22)13-19)28-21(26)17-7-5-16(6-8-17)14-24-9-11-27-12-10-24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyKTJPFCBNENMIME-OAHLLOKOSA-O
MW403.89 g/mol
LogP1.94
Rot. Bonds6

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (PubChem CID 7768557) has the molecular formula C21H24ClN2O4+ and a molecular weight of 403.89 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
PubChem CID7768557
Molecular FormulaC21H24ClN2O4+
Molecular Weight403.89 g/mol
Exact Mass403.14
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C[NH+]2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O4/c1-15(20(25)23-19-4-2-3-18(22)13-19)28-21(26)17-7-5-16(6-8-17)14-24-9-11-27-12-10-24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyKTJPFCBNENMIME-OAHLLOKOSA-O
XLogP1.94
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210641
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768923
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
methyl 4-[1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78583530
methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965118

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (CID 7768557) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is C[C@@H](OC(=O)c1ccc(C[NH+]2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The InChIKey is KTJPFCBNENMIME-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H23ClN2O4/c1-15(20(25)23-19-4-2-3-18(22)13-19)28-21(26)17-7-5-16(6-8-17)14-24-9-11-27-12-10-24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)/p+1/t15-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate has a molecular weight of 403.89 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is sourced from PubChem (CID 7768557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).