3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C16H16N2O3 — CID 102690064

IUPAC3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(C#CCN)cc1N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C16H16N2O3/c1-10-4-5-11(3-2-8-17)9-12(10)18-15(19)13-6-7-14(21-13)16(18)20/h4-5,9,13-14H,6-8,17H2,1H3
InChIKeyPVZGJMYFBWLYRQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.73
Rot. Bonds1

About 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690064) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690064
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(C#CCN)cc1N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C16H16N2O3/c1-10-4-5-11(3-2-8-17)9-12(10)18-15(19)13-6-7-14(21-13)16(18)20/h4-5,9,13-14H,6-8,17H2,1H3
InChIKeyPVZGJMYFBWLYRQ-UHFFFAOYSA-N
XLogP0.73
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690064) is 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1ccc(C#CCN)cc1N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is PVZGJMYFBWLYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-4-5-11(3-2-8-17)9-12(10)18-15(19)13-6-7-14(21-13)16(18)20/h4-5,9,13-14H,6-8,17H2,1H3.
What are the key properties of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 284.32 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).