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

C18H27NO5 — CID 5389820

IUPACpentyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C18H27NO5/c1-3-4-5-11-23-17(21)14-13-7-8-18(24-13)12-19(9-6-10-22-2)16(20)15(14)18/h7-8,13-15H,3-6,9-12H2,1-2H3/t13-,14?,15+,18-/m1/s1
InChIKeyTZEOWIQTROOJRX-NYELBAIQSA-N
MW337.42 g/mol
LogP1.54
Rot. Bonds9

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

pentyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389820) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is pentyl (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 Namepentyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389820
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namepentyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C18H27NO5/c1-3-4-5-11-23-17(21)14-13-7-8-18(24-13)12-19(9-6-10-22-2)16(20)15(14)18/h7-8,13-15H,3-6,9-12H2,1-2H3/t13-,14?,15+,18-/m1/s1
InChIKeyTZEOWIQTROOJRX-NYELBAIQSA-N
XLogP1.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.54
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 pentyl (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 pentyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389820) is pentyl (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 pentyl (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 pentyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3.
What is the InChIKey of pentyl (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 TZEOWIQTROOJRX-NYELBAIQSA-N. The full InChI is InChI=1S/C18H27NO5/c1-3-4-5-11-23-17(21)14-13-7-8-18(24-13)12-19(9-6-10-22-2)16(20)15(14)18/h7-8,13-15H,3-6,9-12H2,1-2H3/t13-,14?,15+,18-/m1/s1.
What are the key properties of pentyl (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
pentyl (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 337.42 g/mol, XLogP of 1.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (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 5389820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).