[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C21H24N2O4 — CID 71885906

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCC1(C)[C@H]2CC=C(COC(=O)c3ccccc3CN3C(=O)CNC3=O)[C@@H]1C2
InChIInChI=1S/C21H24N2O4/c1-21(2)15-8-7-14(17(21)9-15)12-27-19(25)16-6-4-3-5-13(16)11-23-18(24)10-22-20(23)26/h3-7,15,17H,8-12H2,1-2H3,(H,22,26)/t15-,17-/m0/s1
InChIKeyUNIBQQHRHRRISD-RDJZCZTQSA-N
MW368.43 g/mol
LogP2.89
Rot. Bonds5

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 71885906) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID71885906
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCC1(C)[C@H]2CC=C(COC(=O)c3ccccc3CN3C(=O)CNC3=O)[C@@H]1C2
InChIInChI=1S/C21H24N2O4/c1-21(2)15-8-7-14(17(21)9-15)12-27-19(25)16-6-4-3-5-13(16)11-23-18(24)10-22-20(23)26/h3-7,15,17H,8-12H2,1-2H3,(H,22,26)/t15-,17-/m0/s1
InChIKeyUNIBQQHRHRRISD-RDJZCZTQSA-N
XLogP2.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30209257
ethyl 2-[[2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 38400795
(2-oxo-2-piperidin-1-ylethyl) 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18133845
oxolan-2-ylmethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 51075280
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24669491
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18141846
(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30910565
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18145293
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate
CID 23757243
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24604382
3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 18135535

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 71885906) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is CC1(C)[C@H]2CC=C(COC(=O)c3ccccc3CN3C(=O)CNC3=O)[C@@H]1C2.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is UNIBQQHRHRRISD-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2)15-8-7-14(17(21)9-15)12-27-19(25)16-6-4-3-5-13(16)11-23-18(24)10-22-20(23)26/h3-7,15,17H,8-12H2,1-2H3,(H,22,26)/t15-,17-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 71885906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).