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

C17H23NO5 — CID 5389790

IUPACpropyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)C1[C@H]2C(=O)N(CC3CCCO3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C17H23NO5/c1-2-7-22-16(20)13-12-5-6-17(23-12)10-18(15(19)14(13)17)9-11-4-3-8-21-11/h5-6,11-14H,2-4,7-10H2,1H3/t11?,12-,13?,14+,17-/m1/s1
InChIKeyCWKHMXLOOBRICA-HIXGZKSLSA-N
MW321.37 g/mol
LogP0.90
Rot. Bonds5

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

propyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389790) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is propyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389790
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namepropyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)C1[C@H]2C(=O)N(CC3CCCO3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C17H23NO5/c1-2-7-22-16(20)13-12-5-6-17(23-12)10-18(15(19)14(13)17)9-11-4-3-8-21-11/h5-6,11-14H,2-4,7-10H2,1H3/t11?,12-,13?,14+,17-/m1/s1
InChIKeyCWKHMXLOOBRICA-HIXGZKSLSA-N
XLogP0.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389790) is propyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCOC(=O)C1[C@H]2C(=O)N(CC3CCCO3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of propyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is CWKHMXLOOBRICA-HIXGZKSLSA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-7-22-16(20)13-12-5-6-17(23-12)10-18(15(19)14(13)17)9-11-4-3-8-21-11/h5-6,11-14H,2-4,7-10H2,1H3/t11?,12-,13?,14+,17-/m1/s1.
What are the key properties of propyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5389790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).