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

C17H25NO5 — CID 5389826

IUPACbutyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C17H25NO5/c1-3-4-10-22-16(20)13-12-6-7-17(23-12)11-18(8-5-9-21-2)15(19)14(13)17/h6-7,12-14H,3-5,8-11H2,1-2H3/t12-,13?,14+,17-/m1/s1
InChIKeyPLKDAZVAABCOJG-XWEZZZMOSA-N
MW323.39 g/mol
LogP1.15
Rot. Bonds8

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

butyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389826) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is butyl (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 Namebutyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389826
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namebutyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C17H25NO5/c1-3-4-10-22-16(20)13-12-6-7-17(23-12)11-18(8-5-9-21-2)15(19)14(13)17/h6-7,12-14H,3-5,8-11H2,1-2H3/t12-,13?,14+,17-/m1/s1
InChIKeyPLKDAZVAABCOJG-XWEZZZMOSA-N
XLogP1.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.15
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 butyl (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 butyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389826) is butyl (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 butyl (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 butyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3.
What is the InChIKey of butyl (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 PLKDAZVAABCOJG-XWEZZZMOSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-4-10-22-16(20)13-12-6-7-17(23-12)11-18(8-5-9-21-2)15(19)14(13)17/h6-7,12-14H,3-5,8-11H2,1-2H3/t12-,13?,14+,17-/m1/s1.
What are the key properties of butyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
butyl (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 323.39 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (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 5389826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).