5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid

C16H15NO5 — CID 117485399

IUPAC5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid
SMILESCc1cc2c(cc1-c1cc(C(=O)O)no1)OCC1(CC1)CO2
InChIInChI=1S/C16H15NO5/c1-9-4-13-14(21-8-16(2-3-16)7-20-13)5-10(9)12-6-11(15(18)19)17-22-12/h4-6H,2-3,7-8H2,1H3,(H,18,19)
InChIKeyGOONBEVAEQULCR-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.90
Rot. Bonds2

About 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid

5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117485399) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117485399
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid
SMILESCc1cc2c(cc1-c1cc(C(=O)O)no1)OCC1(CC1)CO2
InChIInChI=1S/C16H15NO5/c1-9-4-13-14(21-8-16(2-3-16)7-20-13)5-10(9)12-6-11(15(18)19)17-22-12/h4-6H,2-3,7-8H2,1H3,(H,18,19)
InChIKeyGOONBEVAEQULCR-UHFFFAOYSA-N
XLogP2.90
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid with MolForge

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Related Compounds

5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117473217
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 18802122
5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117412139
5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid
CID 117478676
3-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1,2-oxazole
CID 116869000
5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056
5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid
CID 117492259
5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 117416541
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
CID 117410061
5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117375885
5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-(2-hydroxy-3,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137007313

Frequently Asked Questions

What is the IUPAC name of 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid (CID 117485399) is 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid is Cc1cc2c(cc1-c1cc(C(=O)O)no1)OCC1(CC1)CO2.
What is the InChIKey of 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is GOONBEVAEQULCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-9-4-13-14(21-8-16(2-3-16)7-20-13)5-10(9)12-6-11(15(18)19)17-22-12/h4-6H,2-3,7-8H2,1H3,(H,18,19).
What are the key properties of 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid?
5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117485399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).