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

C17H19NO5 — CID 5389998

IUPACpropyl (1S,5R,7R)-3-(furan-2-ylmethyl)-4-oxo-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/C17H19NO5/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/h3-6,8,12-14H,2,7,9-10H2,1H3/t12-,13?,14+,17-/m1/s1
InChIKeyRYBHMPAUQBHUNT-XWEZZZMOSA-N
MW317.34 g/mol
LogP1.51
Rot. Bonds5

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

propyl (1S,5R,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389998) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is propyl (1S,5R,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropyl (1S,5R,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389998
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namepropyl (1S,5R,7R)-3-(furan-2-ylmethyl)-4-oxo-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/C17H19NO5/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/h3-6,8,12-14H,2,7,9-10H2,1H3/t12-,13?,14+,17-/m1/s1
InChIKeyRYBHMPAUQBHUNT-XWEZZZMOSA-N
XLogP1.51
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.51
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)-3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389998) is propyl (1S,5R,7R)-3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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(Cc3ccco3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of propyl (1S,5R,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is RYBHMPAUQBHUNT-XWEZZZMOSA-N. The full InChI is InChI=1S/C17H19NO5/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/h3-6,8,12-14H,2,7,9-10H2,1H3/t12-,13?,14+,17-/m1/s1.
What are the key properties of propyl (1S,5R,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propyl (1S,5R,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.51, 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)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5389998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).