ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate

C17H26N2O3 — CID 15939881

IUPACethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
SMILESC=CC[C@H]1[C@H]2C[C@@H](CN1C(=O)OCC)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C17H26N2O3/c1-3-6-14-12-9-13(11-19(14)17(21)22-4-2)15-7-5-8-16(20)18(15)10-12/h3,12-15H,1,4-11H2,2H3/t12-,13-,14-,15+/m0/s1
InChIKeyXPLHFSXEZDJFCO-ZQDZILKHSA-N
MW306.41 g/mol
LogP2.42
Rot. Bonds3

About ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate

ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate (PubChem CID 15939881) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
PubChem CID15939881
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nameethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
SMILESC=CC[C@H]1[C@H]2C[C@@H](CN1C(=O)OCC)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C17H26N2O3/c1-3-6-14-12-9-13(11-19(14)17(21)22-4-2)15-7-5-8-16(20)18(15)10-12/h3,12-15H,1,4-11H2,2H3/t12-,13-,14-,15+/m0/s1
InChIKeyXPLHFSXEZDJFCO-ZQDZILKHSA-N
XLogP2.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate?
The IUPAC name of ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate (CID 15939881) is ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate.
What is the SMILES notation for ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate?
The canonical SMILES for ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate is C=CC[C@H]1[C@H]2C[C@@H](CN1C(=O)OCC)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate?
The InChIKey is XPLHFSXEZDJFCO-ZQDZILKHSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-3-6-14-12-9-13(11-19(14)17(21)22-4-2)15-7-5-8-16(20)18(15)10-12/h3,12-15H,1,4-11H2,2H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate?
ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate is sourced from PubChem (CID 15939881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).