[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

C10H14O2 — CID 14832789

IUPAC[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H14O2/c1-2-10(11)12-9-6-7-3-4-8(9)5-7/h2,7-9H,1,3-6H2/t7-,8+,9+/m1/s1
InChIKeyIQYMRQZTDOLQHC-VGMNWLOBSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds2

About [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 14832789) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
PubChem CID14832789
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H14O2/c1-2-10(11)12-9-6-7-3-4-8(9)5-7/h2,7-9H,1,3-6H2/t7-,8+,9+/m1/s1
InChIKeyIQYMRQZTDOLQHC-VGMNWLOBSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate 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,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The IUPAC name of [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 14832789) is [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.
What is the SMILES notation for [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The canonical SMILES for [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=CC(=O)O[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The InChIKey is IQYMRQZTDOLQHC-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-10(11)12-9-6-7-3-4-8(9)5-7/h2,7-9H,1,3-6H2/t7-,8+,9+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 166.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 14832789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).