phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate

C15H18N4O4 — CID 166373850

IUPACphenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate
SMILESO=C(CCn1nnn(C2CCOCC2)c1=O)Oc1ccccc1
InChIInChI=1S/C15H18N4O4/c20-14(23-13-4-2-1-3-5-13)6-9-18-15(21)19(17-16-18)12-7-10-22-11-8-12/h1-5,12H,6-11H2
InChIKeyUTRGEIUXZHMXPM-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.79
Rot. Bonds5

About phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate

phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate (PubChem CID 166373850) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate.

Molecular Properties

Compound Namephenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate
PubChem CID166373850
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Namephenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate
SMILESO=C(CCn1nnn(C2CCOCC2)c1=O)Oc1ccccc1
InChIInChI=1S/C15H18N4O4/c20-14(23-13-4-2-1-3-5-13)6-9-18-15(21)19(17-16-18)12-7-10-22-11-8-12/h1-5,12H,6-11H2
InChIKeyUTRGEIUXZHMXPM-UHFFFAOYSA-N
XLogP0.79
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one
CID 167945745
phenyl 3-morpholin-4-ylpropanoate
CID 12036172
1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one
CID 167810079
1-cyclopentyl-4-[[4-(oxolan-3-yloxy)phenyl]methyl]tetrazol-5-one
CID 167846544
(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
CID 139812443
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
diphenyl nonanedioate
CID 18428919
phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
(4-phenoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097933
phenyl N-(oxan-4-yl)carbamate
CID 61067434
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517
1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid
CID 114695894

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate?
The IUPAC name of phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate (CID 166373850) is phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate.
What is the SMILES notation for phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate?
The canonical SMILES for phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate is O=C(CCn1nnn(C2CCOCC2)c1=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate?
The InChIKey is UTRGEIUXZHMXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c20-14(23-13-4-2-1-3-5-13)6-9-18-15(21)19(17-16-18)12-7-10-22-11-8-12/h1-5,12H,6-11H2.
What are the key properties of phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate?
phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate has a molecular weight of 318.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[4-(oxan-4-yl)-5-oxotetrazol-1-yl]propanoate is sourced from PubChem (CID 166373850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).