methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate

C15H16N4O4 — CID 96999490

IUPACmethyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(=O)NC[C@@H]2Cc3ccccc3O2)n1
InChIInChI=1S/C15H16N4O4/c1-22-15(21)14-17-9-19(18-14)8-13(20)16-7-11-6-10-4-2-3-5-12(10)23-11/h2-5,9,11H,6-8H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyHKJVBVTYPRNJDQ-NSHDSACASA-N
MW316.32 g/mol
LogP0.18
Rot. Bonds5

About methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 96999490) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
PubChem CID96999490
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namemethyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(=O)NC[C@@H]2Cc3ccccc3O2)n1
InChIInChI=1S/C15H16N4O4/c1-22-15(21)14-17-9-19(18-14)8-13(20)16-7-11-6-10-4-2-3-5-12(10)23-11/h2-5,9,11H,6-8H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyHKJVBVTYPRNJDQ-NSHDSACASA-N
XLogP0.18
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 92603164
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 94096617
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 87012320
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 39237930
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 87019046
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696
(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124703360
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111106984
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-hydroxypentanamide
CID 79210222

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate (CID 96999490) is methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC(=O)NC[C@@H]2Cc3ccccc3O2)n1.
What is the InChIKey of methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is HKJVBVTYPRNJDQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4O4/c1-22-15(21)14-17-9-19(18-14)8-13(20)16-7-11-6-10-4-2-3-5-12(10)23-11/h2-5,9,11H,6-8H2,1H3,(H,16,20)/t11-/m0/s1.
What are the key properties of methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 96999490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).