3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C11H13NO3 — CID 102690304

IUPAC3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC#CCCN1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C11H13NO3/c1-2-3-4-7-12-10(13)8-5-6-9(15-8)11(12)14/h8-9H,4-7H2,1H3
InChIKeyFBKFCNDMMVBAEX-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.32
Rot. Bonds2

About 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690304) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690304
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC#CCCN1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C11H13NO3/c1-2-3-4-7-12-10(13)8-5-6-9(15-8)11(12)14/h8-9H,4-7H2,1H3
InChIKeyFBKFCNDMMVBAEX-UHFFFAOYSA-N
XLogP0.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690304) is 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is CC#CCCN1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is FBKFCNDMMVBAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-3-4-7-12-10(13)8-5-6-9(15-8)11(12)14/h8-9H,4-7H2,1H3.
What are the key properties of 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 207.23 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).