methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate

C12H20N4O3 — CID 102644010

IUPACmethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NC(C)C)c1C(C)C
InChIInChI=1S/C12H20N4O3/c1-7(2)11-10(12(18)19-5)14-15-16(11)6-9(17)13-8(3)4/h7-8H,6H2,1-5H3,(H,13,17)
InChIKeyKWVIHJTYNLLMGI-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.71
Rot. Bonds5

About methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102644010) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102644010
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NC(C)C)c1C(C)C
InChIInChI=1S/C12H20N4O3/c1-7(2)11-10(12(18)19-5)14-15-16(11)6-9(17)13-8(3)4/h7-8H,6H2,1-5H3,(H,13,17)
InChIKeyKWVIHJTYNLLMGI-UHFFFAOYSA-N
XLogP0.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(methylcarbamoylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644126
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359
methyl 1-[2-(dimethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643839
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049
methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644115
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 106729280
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
CID 102646194

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate (CID 102644010) is methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CC(=O)NC(C)C)c1C(C)C.
What is the InChIKey of methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is KWVIHJTYNLLMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7(2)11-10(12(18)19-5)14-15-16(11)6-9(17)13-8(3)4/h7-8H,6H2,1-5H3,(H,13,17).
What are the key properties of methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102644010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).