(1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H31NO4 — CID 98087308

IUPAC(1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(CC)COCCOCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H31NO4/c1-3-14(4-2)13-25-11-10-24-9-5-8-21-19(22)17-15-6-7-16(12-15)18(17)20(21)23/h6-7,14-18H,3-5,8-13H2,1-2H3/t15-,16-,17-,18-/m0/s1
InChIKeyIEOZCZPGWGLPOM-XSLAGTTESA-N
MW349.47 g/mol
LogP2.65
Rot. Bonds11

About (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98087308) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98087308
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(CC)COCCOCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H31NO4/c1-3-14(4-2)13-25-11-10-24-9-5-8-21-19(22)17-15-6-7-16(12-15)18(17)20(21)23/h6-7,14-18H,3-5,8-13H2,1-2H3/t15-,16-,17-,18-/m0/s1
InChIKeyIEOZCZPGWGLPOM-XSLAGTTESA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-hydroxypropanoate
CID 170533463
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
4-(3-ethylheptyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141462984
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 163733297
(1S,2R,6R,7R)-4-[(2S)-2-ethylhexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99937750
(1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25141463
(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98121375
(1R,2R,6S,7S)-4-(4-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339949
4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 102457166

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98087308) is (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC(CC)COCCOCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is IEOZCZPGWGLPOM-XSLAGTTESA-N. The full InChI is InChI=1S/C20H31NO4/c1-3-14(4-2)13-25-11-10-24-9-5-8-21-19(22)17-15-6-7-16(12-15)18(17)20(21)23/h6-7,14-18H,3-5,8-13H2,1-2H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 349.47 g/mol, XLogP of 2.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98087308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).