methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate

C13H20N4O4 — CID 78964017

IUPACmethyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)Cn1cncn1
InChIInChI=1S/C13H20N4O4/c1-20-13(19)4-5-16(7-11-3-2-6-21-11)12(18)8-17-10-14-9-15-17/h9-11H,2-8H2,1H3
InChIKeyFVSSXRUSFIZKOM-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.15
Rot. Bonds7

About methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate

methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate (PubChem CID 78964017) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
PubChem CID78964017
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namemethyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)Cn1cncn1
InChIInChI=1S/C13H20N4O4/c1-20-13(19)4-5-16(7-11-3-2-6-21-11)12(18)8-17-10-14-9-15-17/h9-11H,2-8H2,1H3
InChIKeyFVSSXRUSFIZKOM-UHFFFAOYSA-N
XLogP-0.15
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
methyl 3-[(2-methylpyrazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 78964016
methyl 3-[3-acetamidopropanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964014
methyl 2-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetate
CID 55148837
methyl 3-[methyl(oxan-2-ylmethyl)amino]propanoate
CID 61233938
methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate
CID 78964120
methyl 3-[[(2R)-oxolan-2-yl]methyl-(pyridine-3-carbonyl)amino]propanoate
CID 95480071
methyl 3-[[(2R)-oxolan-2-yl]methyl-(4-thiophen-2-ylbutanoyl)amino]propanoate
CID 95627935
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994
methyl 3-[oxolan-2-ylmethyl(propan-2-yl)amino]propanoate
CID 78960585
methyl 3-[2-methoxyethyl-[3-(oxolan-2-yl)propanoyl]amino]propanoate
CID 78959559

Frequently Asked Questions

What is the IUPAC name of methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate (CID 78964017) is methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate is COC(=O)CCN(CC1CCCO1)C(=O)Cn1cncn1.
What is the InChIKey of methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate?
The InChIKey is FVSSXRUSFIZKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-20-13(19)4-5-16(7-11-3-2-6-21-11)12(18)8-17-10-14-9-15-17/h9-11H,2-8H2,1H3.
What are the key properties of methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate?
methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate has a molecular weight of 296.33 g/mol, XLogP of -0.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 78964017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).