methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate

C11H17N3O4 — CID 124562710

IUPACmethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H](C)C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C11H17N3O4/c1-7(9(15)18-11(2,3)4)14-6-8(12-13-14)10(16)17-5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyLWFFKQYXJBIECB-ZETCQYMHSA-N
MW255.27 g/mol
LogP0.97
Rot. Bonds3

About methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate

methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate (PubChem CID 124562710) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate
PubChem CID124562710
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H](C)C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C11H17N3O4/c1-7(9(15)18-11(2,3)4)14-6-8(12-13-14)10(16)17-5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyLWFFKQYXJBIECB-ZETCQYMHSA-N
XLogP0.97
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
CID 103108025
methyl 1-[1-(cyclopropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103107694
methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate
CID 103108011
methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
CID 103107543
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane
CID 167590487
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
tert-butyl 2-(4-iodopyrazol-1-yl)propanoate
CID 66338482
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
1-[1-(tert-butylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 62060904
tert-butyl 2-(3-methylpyrazol-1-yl)propanoate
CID 66338483
tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
CID 159208170

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate (CID 124562710) is methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H](C)C(=O)OC(C)(C)C)nn1.
What is the InChIKey of methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate?
The InChIKey is LWFFKQYXJBIECB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(9(15)18-11(2,3)4)14-6-8(12-13-14)10(16)17-5/h6-7H,1-5H3/t7-/m0/s1.
What are the key properties of methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate?
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 124562710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).