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

C21H25NO5 — CID 5389853

IUPACpropyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H25NO5/c1-4-11-26-20(24)17-16-9-10-21(27-16)12-22(19(23)18(17)21)13(2)14-5-7-15(25-3)8-6-14/h5-10,13,16-18H,4,11-12H2,1-3H3/t13?,16-,17?,18+,21-/m1/s1
InChIKeyARIRVMSWRDGEGN-MHHUOGIISA-N
MW371.43 g/mol
LogP2.49
Rot. Bonds6

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

propyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389853) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is propyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389853
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namepropyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H25NO5/c1-4-11-26-20(24)17-16-9-10-21(27-16)12-22(19(23)18(17)21)13(2)14-5-7-15(25-3)8-6-14/h5-10,13,16-18H,4,11-12H2,1-3H3/t13?,16-,17?,18+,21-/m1/s1
InChIKeyARIRVMSWRDGEGN-MHHUOGIISA-N
XLogP2.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of propyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-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-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389853) is propyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-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-[1-(4-methoxyphenyl)ethyl]-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-[1-(4-methoxyphenyl)ethyl]-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(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of propyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is ARIRVMSWRDGEGN-MHHUOGIISA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-11-26-20(24)17-16-9-10-21(27-16)12-22(19(23)18(17)21)13(2)14-5-7-15(25-3)8-6-14/h5-10,13,16-18H,4,11-12H2,1-3H3/t13?,16-,17?,18+,21-/m1/s1.
What are the key properties of propyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.49, 6 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-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5389853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).