3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate

C20H29NO5 — CID 163733297

IUPAC3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
SMILESCCOCCCOC(=O)CCCCCN1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C20H29NO5/c1-2-25-11-6-12-26-16(22)7-4-3-5-10-21-19(23)17-14-8-9-15(13-14)18(17)20(21)24/h8-9,14-15,17-18H,2-7,10-13H2,1H3/t14?,15?,17-,18+
InChIKeyLBLZCMAOHGFIMN-SAJCDORXSA-N
MW363.45 g/mol
LogP2.32
Rot. Bonds11

About 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate

3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate (PubChem CID 163733297) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate.

Molecular Properties

Compound Name3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
PubChem CID163733297
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
SMILESCCOCCCOC(=O)CCCCCN1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C20H29NO5/c1-2-25-11-6-12-26-16(22)7-4-3-5-10-21-19(23)17-14-8-9-15(13-14)18(17)20(21)24/h8-9,14-15,17-18H,2-7,10-13H2,1H3/t14?,15?,17-,18+
InChIKeyLBLZCMAOHGFIMN-SAJCDORXSA-N
XLogP2.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
(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
6-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 19916002
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
(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90353934
(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 171984104
(1R,2R,6S,7S)-4-(5-hydroxypentyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135367218
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl acetate
CID 4601821
(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
decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
CID 40735251

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?
The IUPAC name of 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate (CID 163733297) is 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate.
What is the SMILES notation for 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?
The canonical SMILES for 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate is CCOCCCOC(=O)CCCCCN1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O.
What is the InChIKey of 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?
The InChIKey is LBLZCMAOHGFIMN-SAJCDORXSA-N. The full InChI is InChI=1S/C20H29NO5/c1-2-25-11-6-12-26-16(22)7-4-3-5-10-21-19(23)17-14-8-9-15(13-14)18(17)20(21)24/h8-9,14-15,17-18H,2-7,10-13H2,1H3/t14?,15?,17-,18+.
What are the key properties of 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?
3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate has a molecular weight of 363.45 g/mol, XLogP of 2.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate is sourced from PubChem (CID 163733297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).