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

C15H18O4 — CID 117410061

IUPAC3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
SMILESCc1cc2c(cc1CCC(=O)O)OCC1(CC1)CO2
InChIInChI=1S/C15H18O4/c1-10-6-12-13(7-11(10)2-3-14(16)17)19-9-15(4-5-15)8-18-12/h6-7H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyKTYKPDGWBNFOQQ-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.56
Rot. Bonds3

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

3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid (PubChem CID 117410061) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
PubChem CID117410061
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
SMILESCc1cc2c(cc1CCC(=O)O)OCC1(CC1)CO2
InChIInChI=1S/C15H18O4/c1-10-6-12-13(7-11(10)2-3-14(16)17)19-9-15(4-5-15)8-18-12/h6-7H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyKTYKPDGWBNFOQQ-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine
CID 117371036
4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
CID 117470600
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propanoic acid
CID 117454332
5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117485399
3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117433317
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956
4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid
CID 117478048
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 15819508
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
CID 115141554
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741

Frequently Asked Questions

What is the IUPAC name of 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid?
The IUPAC name of 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid (CID 117410061) is 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid.
What is the SMILES notation for 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid?
The canonical SMILES for 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid is Cc1cc2c(cc1CCC(=O)O)OCC1(CC1)CO2.
What is the InChIKey of 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid?
The InChIKey is KTYKPDGWBNFOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-6-12-13(7-11(10)2-3-14(16)17)19-9-15(4-5-15)8-18-12/h6-7H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid?
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid has a molecular weight of 262.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid is sourced from PubChem (CID 117410061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).