1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one

C17H21NO3 — CID 71898426

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(C=CC(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C17H21NO3/c1-14-3-2-4-15(13-14)5-6-16(19)18-9-7-17(8-10-18)20-11-12-21-17/h2-6,13H,7-12H2,1H3
InChIKeyPDILYGDCVGTNRY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.37
Rot. Bonds2

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 71898426) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID71898426
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(C=CC(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C17H21NO3/c1-14-3-2-4-15(13-14)5-6-16(19)18-9-7-17(8-10-18)20-11-12-21-17/h2-6,13H,7-12H2,1H3
InChIKeyPDILYGDCVGTNRY-UHFFFAOYSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300680
(Z)-3-(3-methylphenyl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]prop-2-en-1-one
CID 97433144
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108985960
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 76986221
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one (CID 71898426) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(C=CC(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is PDILYGDCVGTNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-14-3-2-4-15(13-14)5-6-16(19)18-9-7-17(8-10-18)20-11-12-21-17/h2-6,13H,7-12H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 71898426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).