prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate

C16H18N2O3 — CID 162854555

IUPACprop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate
SMILESC#CCOC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H18N2O3/c1-2-6-21-16(20)11-17-8-12-7-13(10-17)14-4-3-5-15(19)18(14)9-12/h1,3-5,12-13H,6-11H2/t12-,13-/m1/s1
InChIKeyGTTAIRAAAGNJCZ-CHWSQXEVSA-N
MW286.33 g/mol
LogP0.44
Rot. Bonds3

About prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate

prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate (PubChem CID 162854555) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate
PubChem CID162854555
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameprop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate
SMILESC#CCOC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H18N2O3/c1-2-6-21-16(20)11-17-8-12-7-13(10-17)14-4-3-5-15(19)18(14)9-12/h1,3-5,12-13H,6-11H2/t12-,13-/m1/s1
InChIKeyGTTAIRAAAGNJCZ-CHWSQXEVSA-N
XLogP0.44
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate with MolForge

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Related Compounds

2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride
CID 171157745
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11921772
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate?
The IUPAC name of prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate (CID 162854555) is prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate.
What is the SMILES notation for prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate?
The canonical SMILES for prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate is C#CCOC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate?
The InChIKey is GTTAIRAAAGNJCZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-6-21-16(20)11-17-8-12-7-13(10-17)14-4-3-5-15(19)18(14)9-12/h1,3-5,12-13H,6-11H2/t12-,13-/m1/s1.
What are the key properties of prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate?
prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate has a molecular weight of 286.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate is sourced from PubChem (CID 162854555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).