propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H23NO4 — CID 5389889

IUPACpropyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C20H23NO4/c1-2-12-24-19(23)16-15-8-10-20(25-15)13-21(18(22)17(16)20)11-9-14-6-4-3-5-7-14/h3-8,10,15-17H,2,9,11-13H2,1H3/t15-,16?,17+,20-/m1/s1
InChIKeyZVKIQMLVOPYBRU-MQWDNKACSA-N
MW341.41 g/mol
LogP1.96
Rot. Bonds6

About propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389889) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389889
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namepropyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C20H23NO4/c1-2-12-24-19(23)16-15-8-10-20(25-15)13-21(18(22)17(16)20)11-9-14-6-4-3-5-7-14/h3-8,10,15-17H,2,9,11-13H2,1H3/t15-,16?,17+,20-/m1/s1
InChIKeyZVKIQMLVOPYBRU-MQWDNKACSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 653686
Methyl 2-(2-ethylphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154603
Butyl 1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3735508
Ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307639
Ethyl 2-[4-oxo-6-(2-phenylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5308085
Ethyl 2-[6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5309435
Ethyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 581389
Methyl 2-(3-methylphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3236727
N-(3-methoxypropyl)-2-(4-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3245502
2-Methylpropyl 2-[1-(4-bromophenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3743017
1-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 5310814
(3aS,6R,7aR)-isobutyl 2-(2-ethylphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389727

Frequently Asked Questions

What is the IUPAC name of propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389889) is propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is ZVKIQMLVOPYBRU-MQWDNKACSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-12-24-19(23)16-15-8-10-20(25-15)13-21(18(22)17(16)20)11-9-14-6-4-3-5-7-14/h3-8,10,15-17H,2,9,11-13H2,1H3/t15-,16?,17+,20-/m1/s1.
What are the key properties of propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5389889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).