butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C19H25NO4 — CID 108734524

IUPACbutyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C19H25NO4/c1-3-4-11-23-18(22)20-9-7-19(8-10-20)13-16(21)15-12-14(2)5-6-17(15)24-19/h5-6,12H,3-4,7-11,13H2,1-2H3
InChIKeyQJHGLWRWGUQAKG-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.73
Rot. Bonds3

About butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 108734524) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebutyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID108734524
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namebutyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C19H25NO4/c1-3-4-11-23-18(22)20-9-7-19(8-10-20)13-16(21)15-12-14(2)5-6-17(15)24-19/h5-6,12H,3-4,7-11,13H2,1-2H3
InChIKeyQJHGLWRWGUQAKG-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 108734524) is butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is CCCCOC(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2.
What is the InChIKey of butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is QJHGLWRWGUQAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-4-11-23-18(22)20-9-7-19(8-10-20)13-16(21)15-12-14(2)5-6-17(15)24-19/h5-6,12H,3-4,7-11,13H2,1-2H3.
What are the key properties of butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 108734524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).