1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid

C13H20N4O5 — CID 171921086

IUPAC1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC[C@H]1COC[C@@H]1n1cc(C(=O)O)nn1
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(20)14-4-8-6-21-7-10(8)17-5-9(11(18)19)15-16-17/h5,8,10H,4,6-7H2,1-3H3,(H,14,20)(H,18,19)/t8-,10-/m0/s1
InChIKeyHKJPZRCUFFJULR-WPRPVWTQSA-N
MW312.33 g/mol
LogP0.69
Rot. Bonds4

About 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid

1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid (PubChem CID 171921086) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid
PubChem CID171921086
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC[C@H]1COC[C@@H]1n1cc(C(=O)O)nn1
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(20)14-4-8-6-21-7-10(8)17-5-9(11(18)19)15-16-17/h5,8,10H,4,6-7H2,1-3H3,(H,14,20)(H,18,19)/t8-,10-/m0/s1
InChIKeyHKJPZRCUFFJULR-WPRPVWTQSA-N
XLogP0.69
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid (CID 171921086) is 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)NC[C@H]1COC[C@@H]1n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid?
The InChIKey is HKJPZRCUFFJULR-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-13(2,3)22-12(20)14-4-8-6-21-7-10(8)17-5-9(11(18)19)15-16-17/h5,8,10H,4,6-7H2,1-3H3,(H,14,20)(H,18,19)/t8-,10-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid?
1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 171921086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).