3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid

C15H18N4O5 — CID 135194218

IUPAC3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid
SMILESCC(C)(C)OC(Cc1ccccc1OC=O)(C(=O)O)c1nn[nH]n1
InChIInChI=1S/C15H18N4O5/c1-14(2,3)24-15(13(21)22,12-16-18-19-17-12)8-10-6-4-5-7-11(10)23-9-20/h4-7,9H,8H2,1-3H3,(H,21,22)(H,16,17,18,19)
InChIKeyYYKRHDUUQVJOJR-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.07
Rot. Bonds7

About 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid

3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 135194218) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid
PubChem CID135194218
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid
SMILESCC(C)(C)OC(Cc1ccccc1OC=O)(C(=O)O)c1nn[nH]n1
InChIInChI=1S/C15H18N4O5/c1-14(2,3)24-15(13(21)22,12-16-18-19-17-12)8-10-6-4-5-7-11(10)23-9-20/h4-7,9H,8H2,1-3H3,(H,21,22)(H,16,17,18,19)
InChIKeyYYKRHDUUQVJOJR-UHFFFAOYSA-N
XLogP1.07
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-(hydroxymethyl)phenyl] formate
CID 54203489
(2-benzylphenyl) formate
CID 146231957
2-formamido-3-(2-methoxyphenyl)-2-methylpropanoic acid
CID 63688568
5-(2-methyl-1-phenylpropan-2-yl)-2H-tetrazole
CID 54416981
(2-propylphenyl) formate
CID 54498769
N-[2-(2H-tetrazol-5-yl)butan-2-yl]benzamide
CID 110192441
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
3-(2-ethoxyphenyl)-2,2-dimethylpropanoic acid
CID 82286918
3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 140792517
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
(2-heptylphenyl) formate
CID 141284661
2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid
CID 67408268

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid (CID 135194218) is 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid is CC(C)(C)OC(Cc1ccccc1OC=O)(C(=O)O)c1nn[nH]n1.
What is the InChIKey of 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid?
The InChIKey is YYKRHDUUQVJOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-14(2,3)24-15(13(21)22,12-16-18-19-17-12)8-10-6-4-5-7-11(10)23-9-20/h4-7,9H,8H2,1-3H3,(H,21,22)(H,16,17,18,19).
What are the key properties of 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid?
3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 334.33 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyloxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 135194218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).