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

C24H24N2O6 — CID 1445555

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NCc3ccco3)[C@H]4C2=O)c1
InChIInChI=1S/C24H24N2O6/c1-14-8-15(2)10-16(9-14)26-13-24-6-5-18(32-24)20(21(24)22(26)28)23(29)31-12-19(27)25-11-17-4-3-7-30-17/h3-10,18,20-21H,11-13H2,1-2H3,(H,25,27)/t18-,20+,21+,24-/m1/s1
InChIKeyRUHWNESPTVCFNF-KDNSLJGTSA-N
MW436.46 g/mol
LogP2.04
Rot. Bonds6

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

[2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 1445555) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID1445555
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NCc3ccco3)[C@H]4C2=O)c1
InChIInChI=1S/C24H24N2O6/c1-14-8-15(2)10-16(9-14)26-13-24-6-5-18(32-24)20(21(24)22(26)28)23(29)31-12-19(27)25-11-17-4-3-7-30-17/h3-10,18,20-21H,11-13H2,1-2H3,(H,25,27)/t18-,20+,21+,24-/m1/s1
InChIKeyRUHWNESPTVCFNF-KDNSLJGTSA-N
XLogP2.04
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (1S,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11903330
[2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98111425
ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163074797
(1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 22525087
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527466
2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874811
butyl 3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3726156
ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 752528
(1S,5R,6R,7R)-N-(furan-2-ylmethyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98714183
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

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 1445555) is [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NCc3ccco3)[C@H]4C2=O)c1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is RUHWNESPTVCFNF-KDNSLJGTSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-14-8-15(2)10-16(9-14)26-13-24-6-5-18(32-24)20(21(24)22(26)28)23(29)31-12-19(27)25-11-17-4-3-7-30-17/h3-10,18,20-21H,11-13H2,1-2H3,(H,25,27)/t18-,20+,21+,24-/m1/s1.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 1445555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).