(1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate

C26H35ClN2O8 — CID 165017465

IUPAC(1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate
SMILESC=CCOC(=O)Cl.C=CCOC(=O)N1CC[C@@]23CC[C@@H](C[C@@H]2C1=O)O3.O=C1NCC[C@@]23CC[C@@H](C[C@H]12)O3
InChIInChI=1S/C13H17NO4.C9H13NO2.C4H5ClO2/c1-2-7-17-12(16)14-6-5-13-4-3-9(18-13)8-10(13)11(14)15;11-8-7-5-6-1-2-9(7,12-6)3-4-10-8;1-2-3-7-4(5)6/h2,9-10H,1,3-8H2;6-7H,1-5H2,(H,10,11);2H,1,3H2/t9-,10+,13-;6-,7+,9-;/m00./s1
InChIKeyKQKZCKTZBFMFJB-LPSFSIJYSA-N
MW539.03 g/mol
LogP3.47
Rot. Bonds4

About (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate

(1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate (PubChem CID 165017465) has the molecular formula C26H35ClN2O8 and a molecular weight of 539.03 g/mol. Its IUPAC name is (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate.

Molecular Properties

Compound Name(1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate
PubChem CID165017465
Molecular FormulaC26H35ClN2O8
Molecular Weight539.03 g/mol
Exact Mass538.21
IUPAC Name(1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate
SMILESC=CCOC(=O)Cl.C=CCOC(=O)N1CC[C@@]23CC[C@@H](C[C@@H]2C1=O)O3.O=C1NCC[C@@]23CC[C@@H](C[C@H]12)O3
InChIInChI=1S/C13H17NO4.C9H13NO2.C4H5ClO2/c1-2-7-17-12(16)14-6-5-13-4-3-9(18-13)8-10(13)11(14)15;11-8-7-5-6-1-2-9(7,12-6)3-4-10-8;1-2-3-7-4(5)6/h2,9-10H,1,3-8H2;6-7H,1-5H2,(H,10,11);2H,1,3H2/t9-,10+,13-;6-,7+,9-;/m00./s1
InChIKeyKQKZCKTZBFMFJB-LPSFSIJYSA-N
XLogP3.47
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate with MolForge

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Related Compounds

prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate
CID 164787980
tert-butyl 5-oxo-12-oxa-4,10-diazatricyclo[6.3.1.01,6]dodecane-10-carboxylate
CID 130003153
prop-2-enyl 2-oxopyrrolidine-3-carboxylate
CID 70598263
butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 90057870
prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate
CID 154944680
8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 16638515
4-(4-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl)oxane-4-carboxylic acid
CID 167739754
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
4-prop-2-enoxycarbonyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 167721036
tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate
CID 23322606
prop-2-enyl 2-ethyl-3,5-dioxopiperazine-1-carboxylate
CID 66069309
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933

Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate?
The IUPAC name of (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate (CID 165017465) is (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate.
What is the SMILES notation for (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate?
The canonical SMILES for (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate is C=CCOC(=O)Cl.C=CCOC(=O)N1CC[C@@]23CC[C@@H](C[C@@H]2C1=O)O3.O=C1NCC[C@@]23CC[C@@H](C[C@H]12)O3.
What is the InChIKey of (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate?
The InChIKey is KQKZCKTZBFMFJB-LPSFSIJYSA-N. The full InChI is InChI=1S/C13H17NO4.C9H13NO2.C4H5ClO2/c1-2-7-17-12(16)14-6-5-13-4-3-9(18-13)8-10(13)11(14)15;11-8-7-5-6-1-2-9(7,12-6)3-4-10-8;1-2-3-7-4(5)6/h2,9-10H,1,3-8H2;6-7H,1-5H2,(H,10,11);2H,1,3H2/t9-,10+,13-;6-,7+,9-;/m00./s1.
What are the key properties of (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate?
(1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate has a molecular weight of 539.03 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S)-11-oxa-4-azatricyclo[6.2.1.01,6]undecan-5-one;prop-2-enyl carbonochloridate;prop-2-enyl (1S,6S,8S)-5-oxo-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate is sourced from PubChem (CID 165017465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).