5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid

C15H17NO3 — CID 11644598

IUPAC5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
SMILESCC(C)C1CC12N=C(c1ccccc1)OC2C(=O)O
InChIInChI=1S/C15H17NO3/c1-9(2)11-8-15(11)12(14(17)18)19-13(16-15)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,17,18)
InChIKeyKAJIFZUILOLGKE-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.33
Rot. Bonds3

About 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid

5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (PubChem CID 11644598) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
PubChem CID11644598
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
SMILESCC(C)C1CC12N=C(c1ccccc1)OC2C(=O)O
InChIInChI=1S/C15H17NO3/c1-9(2)11-8-15(11)12(14(17)18)19-13(16-15)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,17,18)
InChIKeyKAJIFZUILOLGKE-UHFFFAOYSA-N
XLogP2.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-2-Phenyl-4-tridecyl-5-carbomethoxy-2-oxazoline
CID 129727434
cis-2-Phenyl-4-tridecyl-5-carboxy-2-oxazoline
CID 129727862
[(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate
CID 135006200
[(1S)-3-methyl-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]butyl] acetate
CID 135006201
Methyl 5-(3-fluorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10753120
Methyl 2-ethyl-5-(3-fluorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10802476
Methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 102408870
5-[4-(Trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
CID 102408872
5-Oxazolecarboxylic acid, 4,5-dihydro-2,4-diphenyl-4-methyl-, methyl ester
CID 571051
tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 640334
Methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10513688
methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 76764396

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The IUPAC name of 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (CID 11644598) is 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid.
What is the SMILES notation for 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The canonical SMILES for 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid is CC(C)C1CC12N=C(c1ccccc1)OC2C(=O)O.
What is the InChIKey of 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The InChIKey is KAJIFZUILOLGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9(2)11-8-15(11)12(14(17)18)19-13(16-15)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,17,18).
What are the key properties of 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid is sourced from PubChem (CID 11644598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).