[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium

C14H17N4O4+ — CID 59909908

IUPAC[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium
SMILESCOC(=O)c1cn(-c2ccc(C[C@H]([NH3+])C(=O)OC)cc2)nn1
InChIInChI=1S/C14H16N4O4/c1-21-13(19)11(15)7-9-3-5-10(6-4-9)18-8-12(16-17-18)14(20)22-2/h3-6,8,11H,7,15H2,1-2H3/p+1/t11-/m0/s1
InChIKeyFXRZMDMZTFSIOB-NSHDSACASA-O
MW305.31 g/mol
LogP-0.62
Rot. Bonds5

About [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium

[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium (PubChem CID 59909908) has the molecular formula C14H17N4O4+ and a molecular weight of 305.31 g/mol. Its IUPAC name is [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium
PubChem CID59909908
Molecular FormulaC14H17N4O4+
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium
SMILESCOC(=O)c1cn(-c2ccc(C[C@H]([NH3+])C(=O)OC)cc2)nn1
InChIInChI=1S/C14H16N4O4/c1-21-13(19)11(15)7-9-3-5-10(6-4-9)18-8-12(16-17-18)14(20)22-2/h3-6,8,11H,7,15H2,1-2H3/p+1/t11-/m0/s1
InChIKeyFXRZMDMZTFSIOB-NSHDSACASA-O
XLogP-0.62
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid
CID 59910018
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
1-(4-ethylphenyl)triazole-4-carbonyl chloride
CID 91895179
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
CID 122241205
1-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]triazole-4-carboxamide
CID 53332726
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
methyl 1-pyridazin-3-yltriazole-4-carboxylate
CID 16727590

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium (CID 59909908) is [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium is COC(=O)c1cn(-c2ccc(C[C@H]([NH3+])C(=O)OC)cc2)nn1.
What is the InChIKey of [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium?
The InChIKey is FXRZMDMZTFSIOB-NSHDSACASA-O. The full InChI is InChI=1S/C14H16N4O4/c1-21-13(19)11(15)7-9-3-5-10(6-4-9)18-8-12(16-17-18)14(20)22-2/h3-6,8,11H,7,15H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium?
[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium has a molecular weight of 305.31 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 59909908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).