trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate

C22H24N2O7 — CID 71518044

IUPACtrans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C[C@H]1C(=O)OCC
InChIInChI=1S/C22H24N2O7/c1-3-30-20(27)16-12-15(13-17(16)21(28)31-4-2)23-11-10-18(25)24(22(23)29)19(26)14-8-6-5-7-9-14/h5-11,15-17H,3-4,12-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyWZFUBEWXCCBIDT-IAGOWNOFSA-N
MW428.44 g/mol
LogP1.39
Rot. Bonds6

About trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate

trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate (PubChem CID 71518044) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
PubChem CID71518044
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Nametrans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C[C@H]1C(=O)OCC
InChIInChI=1S/C22H24N2O7/c1-3-30-20(27)16-12-15(13-17(16)21(28)31-4-2)23-11-10-18(25)24(22(23)29)19(26)14-8-6-5-7-9-14/h5-11,15-17H,3-4,12-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyWZFUBEWXCCBIDT-IAGOWNOFSA-N
XLogP1.39
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
cis-ethyl (1S,2R)-2-phenoxycyclopropane-1-carboxylate
CID 134969081
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 11961490
[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
CID 100678580
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092
ethyl (2R,3R)-1-benzoyl-4-oxo-3-phenoxyazetidine-2-carboxylate
CID 101178655
3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione
CID 10652116

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate (CID 71518044) is trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C[C@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate?
The InChIKey is WZFUBEWXCCBIDT-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-3-30-20(27)16-12-15(13-17(16)21(28)31-4-2)23-11-10-18(25)24(22(23)29)19(26)14-8-6-5-7-9-14/h5-11,15-17H,3-4,12-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate?
trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate has a molecular weight of 428.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 71518044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).