ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate

C17H21NO3 — CID 170366692

IUPACethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate
SMILESCCOC(=O)C1CN(C)C2(CCc3ccccc32)CC1=O
InChIInChI=1S/C17H21NO3/c1-3-21-16(20)13-11-18(2)17(10-15(13)19)9-8-12-6-4-5-7-14(12)17/h4-7,13H,3,8-11H2,1-2H3
InChIKeyKKVXPEPYADFCDA-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.91
Rot. Bonds2

About ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate

ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate (PubChem CID 170366692) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate
PubChem CID170366692
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate
SMILESCCOC(=O)C1CN(C)C2(CCc3ccccc32)CC1=O
InChIInChI=1S/C17H21NO3/c1-3-21-16(20)13-11-18(2)17(10-15(13)19)9-8-12-6-4-5-7-14(12)17/h4-7,13H,3,8-11H2,1-2H3
InChIKeyKKVXPEPYADFCDA-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate?
The IUPAC name of ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate (CID 170366692) is ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate.
What is the SMILES notation for ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate?
The canonical SMILES for ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate is CCOC(=O)C1CN(C)C2(CCc3ccccc32)CC1=O.
What is the InChIKey of ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate?
The InChIKey is KKVXPEPYADFCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-21-16(20)13-11-18(2)17(10-15(13)19)9-8-12-6-4-5-7-14(12)17/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate?
ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate is sourced from PubChem (CID 170366692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).