[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

C24H28N2O5 — CID 11903330

IUPAC[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
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC3CCCC3)[C@@H]4C2=O)c1
InChIInChI=1S/C24H28N2O5/c1-14-9-15(2)11-17(10-14)26-13-24-8-7-18(31-24)20(21(24)22(26)28)23(29)30-12-19(27)25-16-5-3-4-6-16/h7-11,16,18,20-21H,3-6,12-13H2,1-2H3,(H,25,27)/t18-,20+,21-,24-/m1/s1
InChIKeyANIZHWPUKJCVAU-LOCCHRAXSA-N
MW424.50 g/mol
LogP2.19
Rot. Bonds5

About [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

[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 (PubChem CID 11903330) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11903330
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[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
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC3CCCC3)[C@@H]4C2=O)c1
InChIInChI=1S/C24H28N2O5/c1-14-9-15(2)11-17(10-14)26-13-24-8-7-18(31-24)20(21(24)22(26)28)23(29)30-12-19(27)25-16-5-3-4-6-16/h7-11,16,18,20-21H,3-6,12-13H2,1-2H3,(H,25,27)/t18-,20+,21-,24-/m1/s1
InChIKeyANIZHWPUKJCVAU-LOCCHRAXSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (1R,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51716686
[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98112007
[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] (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 98111988
[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
[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-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 124764365
[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98111985
[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (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 100884770
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
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC3CCCC3)[C@@H]4C2=O)c1.
What is the InChIKey of [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?
The InChIKey is ANIZHWPUKJCVAU-LOCCHRAXSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14-9-15(2)11-17(10-14)26-13-24-8-7-18(31-24)20(21(24)22(26)28)23(29)30-12-19(27)25-16-5-3-4-6-16/h7-11,16,18,20-21H,3-6,12-13H2,1-2H3,(H,25,27)/t18-,20+,21-,24-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 424.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11903330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).