(1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C11H13NO — CID 71369213

IUPAC(1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC#CCCCN1C(=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H13NO/c1-2-3-4-7-12-10-6-5-9(8-10)11(12)13/h1,5-6,9-10H,3-4,7-8H2/t9-,10+/m0/s1
InChIKeyYCCITLJVCOVSJO-VHSXEESVSA-N
MW175.23 g/mol
LogP1.19
Rot. Bonds3

About (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one

(1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 71369213) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name(1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID71369213
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC#CCCCN1C(=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H13NO/c1-2-3-4-7-12-10-6-5-9(8-10)11(12)13/h1,5-6,9-10H,3-4,7-8H2/t9-,10+/m0/s1
InChIKeyYCCITLJVCOVSJO-VHSXEESVSA-N
XLogP1.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 71369213) is (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one is C#CCCCN1C(=O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is YCCITLJVCOVSJO-VHSXEESVSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-3-4-7-12-10-6-5-9(8-10)11(12)13/h1,5-6,9-10H,3-4,7-8H2/t9-,10+/m0/s1.
What are the key properties of (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
(1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 175.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-pent-4-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 71369213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).