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

C16H23NO5 — CID 5389722

IUPACpropyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H23NO5/c1-3-8-21-15(19)12-11-5-6-16(22-11)10-17(7-4-9-20-2)14(18)13(12)16/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12?,13+,16-/m1/s1
InChIKeyWOASBWCMPINWIO-HCYBMXRASA-N
MW309.36 g/mol
LogP0.76
Rot. Bonds7

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

propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389722) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389722
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namepropyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H23NO5/c1-3-8-21-15(19)12-11-5-6-16(22-11)10-17(7-4-9-20-2)14(18)13(12)16/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12?,13+,16-/m1/s1
InChIKeyWOASBWCMPINWIO-HCYBMXRASA-N
XLogP0.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.76
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'}

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Frequently Asked Questions

What is the IUPAC name of propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389722) is propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3.
What is the InChIKey of propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is WOASBWCMPINWIO-HCYBMXRASA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-8-21-15(19)12-11-5-6-16(22-11)10-17(7-4-9-20-2)14(18)13(12)16/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12?,13+,16-/m1/s1.
What are the key properties of propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5389722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).