1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione

C15H17NO3 — CID 167652584

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESCOc1ccc(CCC23CC(C2)C(=O)NC3=O)cc1
InChIInChI=1S/C15H17NO3/c1-19-12-4-2-10(3-5-12)6-7-15-8-11(9-15)13(17)16-14(15)18/h2-5,11H,6-9H2,1H3,(H,16,17,18)
InChIKeyQCPKJXTYXKFURJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.68
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione

1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione (PubChem CID 167652584) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione
PubChem CID167652584
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESCOc1ccc(CCC23CC(C2)C(=O)NC3=O)cc1
InChIInChI=1S/C15H17NO3/c1-19-12-4-2-10(3-5-12)6-7-15-8-11(9-15)13(17)16-14(15)18/h2-5,11H,6-9H2,1H3,(H,16,17,18)
InChIKeyQCPKJXTYXKFURJ-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110349
1-[2-[(1R,2R)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110346
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-ol
CID 103564336
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
(1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 12719822
7-[2-(4-methoxyphenyl)ethyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946237
1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-ol
CID 80698548
(8S)-8-[(4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 131931832
3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one
CID 103343663
1-[2-(4-methoxyphenyl)ethyl]-2-methylcyclohexan-1-amine
CID 65444722
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
1-[2-(4-methoxyphenyl)ethyl]-2,4-dimethylcyclohexan-1-ol
CID 65444720

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione (CID 167652584) is 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione is COc1ccc(CCC23CC(C2)C(=O)NC3=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
The InChIKey is QCPKJXTYXKFURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-19-12-4-2-10(3-5-12)6-7-15-8-11(9-15)13(17)16-14(15)18/h2-5,11H,6-9H2,1H3,(H,16,17,18).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione has a molecular weight of 259.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione is sourced from PubChem (CID 167652584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).