prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate

C17H17NO4 — CID 163297838

IUPACprop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
SMILESC=CCOC(=O)[C@]12C[C@H](OC(C)=O)C=C[C@H]1c1cccnc12
InChIInChI=1S/C17H17NO4/c1-3-9-21-16(20)17-10-12(22-11(2)19)6-7-14(17)13-5-4-8-18-15(13)17/h3-8,12,14H,1,9-10H2,2H3/t12-,14+,17-/m1/s1
InChIKeyYTDBKBMRUNCKGU-HACGYAERSA-N
MW299.33 g/mol
LogP2.04
Rot. Bonds4

About prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate

prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate (PubChem CID 163297838) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
PubChem CID163297838
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Nameprop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
SMILESC=CCOC(=O)[C@]12C[C@H](OC(C)=O)C=C[C@H]1c1cccnc12
InChIInChI=1S/C17H17NO4/c1-3-9-21-16(20)17-10-12(22-11(2)19)6-7-14(17)13-5-4-8-18-15(13)17/h3-8,12,14H,1,9-10H2,2H3/t12-,14+,17-/m1/s1
InChIKeyYTDBKBMRUNCKGU-HACGYAERSA-N
XLogP2.04
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate?
The IUPAC name of prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate (CID 163297838) is prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate?
The canonical SMILES for prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate is C=CCOC(=O)[C@]12C[C@H](OC(C)=O)C=C[C@H]1c1cccnc12.
What is the InChIKey of prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate?
The InChIKey is YTDBKBMRUNCKGU-HACGYAERSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-9-21-16(20)17-10-12(22-11(2)19)6-7-14(17)13-5-4-8-18-15(13)17/h3-8,12,14H,1,9-10H2,2H3/t12-,14+,17-/m1/s1.
What are the key properties of prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate?
prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate is sourced from PubChem (CID 163297838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).