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

C21H25NO4 — CID 124715556

IUPACpentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCCOC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(C)c3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C21H25NO4/c1-3-4-5-11-25-20(24)17-16-9-10-21(26-16)13-22(19(23)18(17)21)15-8-6-7-14(2)12-15/h6-10,12,16-18H,3-5,11,13H2,1-2H3/t16-,17-,18+,21+/m1/s1
InChIKeyPBDFVNJCTCFKNS-WIRSXHRWSA-N
MW355.43 g/mol
LogP3.01
Rot. Bonds6

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

pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124715556) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124715556
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namepentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCCOC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(C)c3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C21H25NO4/c1-3-4-5-11-25-20(24)17-16-9-10-21(26-16)13-22(19(23)18(17)21)15-8-6-7-14(2)12-15/h6-10,12,16-18H,3-5,11,13H2,1-2H3/t16-,17-,18+,21+/m1/s1
InChIKeyPBDFVNJCTCFKNS-WIRSXHRWSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124715556) is pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(C)c3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is PBDFVNJCTCFKNS-WIRSXHRWSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-4-5-11-25-20(24)17-16-9-10-21(26-16)13-22(19(23)18(17)21)15-8-6-7-14(2)12-15/h6-10,12,16-18H,3-5,11,13H2,1-2H3/t16-,17-,18+,21+/m1/s1.
What are the key properties of pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124715556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).