5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid

C16H17N3O5 — CID 174392172

IUPAC5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(=Cc1ccccc1)c1nc(C(=O)O)no1
InChIInChI=1S/C16H17N3O5/c1-16(2,3)23-15(22)17-11(9-10-7-5-4-6-8-10)13-18-12(14(20)21)19-24-13/h4-9H,1-3H3,(H,17,22)(H,20,21)
InChIKeyPOYVIUZZBBQLER-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.79
Rot. Bonds4

About 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid

5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 174392172) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID174392172
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(=Cc1ccccc1)c1nc(C(=O)O)no1
InChIInChI=1S/C16H17N3O5/c1-16(2,3)23-15(22)17-11(9-10-7-5-4-6-8-10)13-18-12(14(20)21)19-24-13/h4-9H,1-3H3,(H,17,22)(H,20,21)
InChIKeyPOYVIUZZBBQLER-UHFFFAOYSA-N
XLogP2.79
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate
CID 174518878
tert-butyl N-[(Z)-1,3-diphenylprop-1-en-2-yl]carbamate
CID 102211482
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
tert-butyl N-[(Z)-1-[1-[4-(methoxycarbonylamino)phenyl]imidazol-2-yl]-2-phenylethenyl]carbamate
CID 145032515
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
4-chloro-N-[(Z)-2-(4-methoxyphenyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethenyl]benzamide
CID 139030825
tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 175557533
4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid
CID 175509776
tert-butyl N-(1-phenylethenyl)carbamate
CID 24881759
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 54365861
4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 102017188
tert-butyl N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]carbamate
CID 101095799

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 174392172) is 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid is CC(C)(C)OC(=O)NC(=Cc1ccccc1)c1nc(C(=O)O)no1.
What is the InChIKey of 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is POYVIUZZBBQLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-16(2,3)23-15(22)17-11(9-10-7-5-4-6-8-10)13-18-12(14(20)21)19-24-13/h4-9H,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid?
5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethenyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 174392172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).