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

C17H21NO7 — CID 170533442

IUPAC3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCCCN1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C17H21NO7/c1-9(25-12(20)8-19)17(23)24-6-2-5-18-15(21)13-10-3-4-11(7-10)14(13)16(18)22/h3-4,9-11,13-14,19H,2,5-8H2,1H3/t9?,10?,11?,13-,14+
InChIKeyOGPZAFKFPLLMQS-DIOSFAELSA-N
MW351.36 g/mol
LogP-0.35
Rot. Bonds7

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

3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate (PubChem CID 170533442) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate.

Molecular Properties

Compound Name3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate
PubChem CID170533442
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCCCN1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C17H21NO7/c1-9(25-12(20)8-19)17(23)24-6-2-5-18-15(21)13-10-3-4-11(7-10)14(13)16(18)22/h3-4,9-11,13-14,19H,2,5-8H2,1H3/t9?,10?,11?,13-,14+
InChIKeyOGPZAFKFPLLMQS-DIOSFAELSA-N
XLogP-0.35
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,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
(1R,2R,6S,7S)-4-(4-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339949
(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
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl acetate
CID 4601821
3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 163733297
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
(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
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl 2-bromo-2-methylpropanoate
CID 122506186

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate?
The IUPAC name of 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate (CID 170533442) is 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate.
What is the SMILES notation for 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate?
The canonical SMILES for 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate is CC(OC(=O)CO)C(=O)OCCCN1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O.
What is the InChIKey of 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate?
The InChIKey is OGPZAFKFPLLMQS-DIOSFAELSA-N. The full InChI is InChI=1S/C17H21NO7/c1-9(25-12(20)8-19)17(23)24-6-2-5-18-15(21)13-10-3-4-11(7-10)14(13)16(18)22/h3-4,9-11,13-14,19H,2,5-8H2,1H3/t9?,10?,11?,13-,14+.
What are the key properties of 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate?
3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate has a molecular weight of 351.36 g/mol, XLogP of -0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl 2-(2-hydroxyacetyl)oxypropanoate is sourced from PubChem (CID 170533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).