[(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate

C17H21NO3 — CID 101145658

IUPAC[(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCN1C1=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H21NO3/c1-10(19)21-9-13-3-2-6-18(13)14-8-15(20)17-12-5-4-11(7-12)16(14)17/h4-5,8,11-13,16-17H,2-3,6-7,9H2,1H3/t11-,12+,13-,16+,17-/m0/s1
InChIKeyVZDGQPDWUAYTHS-DCRFOKDXSA-N
MW287.36 g/mol
LogP1.92
Rot. Bonds3

About [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate

[(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 101145658) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate
PubChem CID101145658
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCN1C1=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H21NO3/c1-10(19)21-9-13-3-2-6-18(13)14-8-15(20)17-12-5-4-11(7-12)16(14)17/h4-5,8,11-13,16-17H,2-3,6-7,9H2,1H3/t11-,12+,13-,16+,17-/m0/s1
InChIKeyVZDGQPDWUAYTHS-DCRFOKDXSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate 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 [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate (CID 101145658) is [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1CCCN1C1=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is VZDGQPDWUAYTHS-DCRFOKDXSA-N. The full InChI is InChI=1S/C17H21NO3/c1-10(19)21-9-13-3-2-6-18(13)14-8-15(20)17-12-5-4-11(7-12)16(14)17/h4-5,8,11-13,16-17H,2-3,6-7,9H2,1H3/t11-,12+,13-,16+,17-/m0/s1.
What are the key properties of [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate?
[(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 287.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 101145658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).