5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid

C14H22N4O5 — CID 107137423

IUPAC5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1C1CCCOC1
InChIInChI=1S/C14H22N4O5/c1-14(2,3)23-13(21)15-7-10-11(12(19)20)16-17-18(10)9-5-4-6-22-8-9/h9H,4-8H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyQHETWAIQRMBAPD-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.35
Rot. Bonds4

About 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid

5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid (PubChem CID 107137423) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid
PubChem CID107137423
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1C1CCCOC1
InChIInChI=1S/C14H22N4O5/c1-14(2,3)23-13(21)15-7-10-11(12(19)20)16-17-18(10)9-5-4-6-22-8-9/h9H,4-8H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyQHETWAIQRMBAPD-UHFFFAOYSA-N
XLogP1.35
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120436
1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120521
5-ethyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 125452272
5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid
CID 107137404
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-pentan-3-yltriazole-4-carboxylic acid
CID 103117274
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid
CID 103117286
tert-butyl N-[4-methyl-2-(oxan-3-ylamino)pentyl]carbamate
CID 103782948
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
3-(oxan-3-yl)benzotriazole-5-carboxylic acid
CID 82784419
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102642654
tert-butyl N-[[2-(oxan-3-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103695439

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid (CID 107137423) is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1C1CCCOC1.
What is the InChIKey of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid?
The InChIKey is QHETWAIQRMBAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-14(2,3)23-13(21)15-7-10-11(12(19)20)16-17-18(10)9-5-4-6-22-8-9/h9H,4-8H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid?
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 107137423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).