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

C20H23NO4 — CID 98142813

IUPACbutyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(C)cc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C20H23NO4/c1-3-4-11-24-19(23)16-15-9-10-20(25-15)12-21(18(22)17(16)20)14-7-5-13(2)6-8-14/h5-10,15-17H,3-4,11-12H2,1-2H3/t15-,16-,17-,20+/m1/s1
InChIKeyFENIVDUEHXYXKN-VIPLHTEESA-N
MW341.41 g/mol
LogP2.62
Rot. Bonds5

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

butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 98142813) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebutyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID98142813
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebutyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(C)cc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C20H23NO4/c1-3-4-11-24-19(23)16-15-9-10-20(25-15)12-21(18(22)17(16)20)14-7-5-13(2)6-8-14/h5-10,15-17H,3-4,11-12H2,1-2H3/t15-,16-,17-,20+/m1/s1
InChIKeyFENIVDUEHXYXKN-VIPLHTEESA-N
XLogP2.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.62
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'}

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Related Compounds

pentyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100816408
propyl (5S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810174
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
pentyl (1S,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11906807
butyl 3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3726156
pentyl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3427693
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
propyl (5S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 87048639
2-methylpropyl (1S,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308814
butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4910871
methyl (1R,5S,6R,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350413
methyl (1S,5S,6S,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306219

Frequently Asked Questions

What is the IUPAC name of butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 98142813) is butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCOC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(C)cc4)C(=O)[C@@H]13)O2.
What is the InChIKey of butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is FENIVDUEHXYXKN-VIPLHTEESA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-4-11-24-19(23)16-15-9-10-20(25-15)12-21(18(22)17(16)20)14-7-5-13(2)6-8-14/h5-10,15-17H,3-4,11-12H2,1-2H3/t15-,16-,17-,20+/m1/s1.
What are the key properties of butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 98142813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).