3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid

C14H20N2O4 — CID 166652651

IUPAC3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid
SMILESCC1(C)CC2(Cc3cn(CCC(=O)O)nc31)OCCO2
InChIInChI=1S/C14H20N2O4/c1-13(2)9-14(19-5-6-20-14)7-10-8-16(15-12(10)13)4-3-11(17)18/h8H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyNGVGNAOUMFLJCP-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.32
Rot. Bonds3

About 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid

3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid (PubChem CID 166652651) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid.

Molecular Properties

Compound Name3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid
PubChem CID166652651
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid
SMILESCC1(C)CC2(Cc3cn(CCC(=O)O)nc31)OCCO2
InChIInChI=1S/C14H20N2O4/c1-13(2)9-14(19-5-6-20-14)7-10-8-16(15-12(10)13)4-3-11(17)18/h8H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyNGVGNAOUMFLJCP-UHFFFAOYSA-N
XLogP1.32
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid?
The IUPAC name of 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid (CID 166652651) is 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid.
What is the SMILES notation for 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid?
The canonical SMILES for 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid is CC1(C)CC2(Cc3cn(CCC(=O)O)nc31)OCCO2.
What is the InChIKey of 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid?
The InChIKey is NGVGNAOUMFLJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-13(2)9-14(19-5-6-20-14)7-10-8-16(15-12(10)13)4-3-11(17)18/h8H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid?
3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7',7'-dimethylspiro[1,3-dioxolane-2,5'-4,6-dihydroindazole]-2'-yl)propanoic acid is sourced from PubChem (CID 166652651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).