3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid

C17H21NO4 — CID 82046742

IUPAC3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid
SMILESCc1ccc2c(c1)OC1(CCN(CCC(=O)O)CC1)CC2=O
InChIInChI=1S/C17H21NO4/c1-12-2-3-13-14(19)11-17(22-15(13)10-12)5-8-18(9-6-17)7-4-16(20)21/h2-3,10H,4-9,11H2,1H3,(H,20,21)
InChIKeyWJZBKBRLUFPZDU-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.27
Rot. Bonds3

About 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid

3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid (PubChem CID 82046742) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid
PubChem CID82046742
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid
SMILESCc1ccc2c(c1)OC1(CCN(CCC(=O)O)CC1)CC2=O
InChIInChI=1S/C17H21NO4/c1-12-2-3-13-14(19)11-17(22-15(13)10-12)5-8-18(9-6-17)7-4-16(20)21/h2-3,10H,4-9,11H2,1H3,(H,20,21)
InChIKeyWJZBKBRLUFPZDU-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid?
The IUPAC name of 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid (CID 82046742) is 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid.
What is the SMILES notation for 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid?
The canonical SMILES for 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid is Cc1ccc2c(c1)OC1(CCN(CCC(=O)O)CC1)CC2=O.
What is the InChIKey of 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid?
The InChIKey is WJZBKBRLUFPZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12-2-3-13-14(19)11-17(22-15(13)10-12)5-8-18(9-6-17)7-4-16(20)21/h2-3,10H,4-9,11H2,1H3,(H,20,21).
What are the key properties of 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid?
3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid is sourced from PubChem (CID 82046742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).