diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate

C26H34N4O12 — CID 15690774

IUPACdiethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate
SMILESCCOC(=O)N1[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C=NN(c2ccccc2)N1C(=O)OCC
InChIInChI=1S/C26H34N4O12/c1-7-37-25(35)28-21(14-27-29(20-12-10-9-11-13-20)30(28)26(36)38-8-2)23(41-18(5)33)24(42-19(6)34)22(40-17(4)32)15-39-16(3)31/h9-14,21-24H,7-8,15H2,1-6H3/t21-,22-,23-,24+/m1/s1
InChIKeyQADPMQRURURKNH-YCAMKHIRSA-N
MW594.57 g/mol
LogP1.97
Rot. Bonds11

About diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate

diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate (PubChem CID 15690774) has the molecular formula C26H34N4O12 and a molecular weight of 594.57 g/mol. Its IUPAC name is diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate
PubChem CID15690774
Molecular FormulaC26H34N4O12
Molecular Weight594.57 g/mol
Exact Mass594.22
IUPAC Namediethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate
SMILESCCOC(=O)N1[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C=NN(c2ccccc2)N1C(=O)OCC
InChIInChI=1S/C26H34N4O12/c1-7-37-25(35)28-21(14-27-29(20-12-10-9-11-13-20)30(28)26(36)38-8-2)23(41-18(5)33)24(42-19(6)34)22(40-17(4)32)15-39-16(3)31/h9-14,21-24H,7-8,15H2,1-6H3/t21-,22-,23-,24+/m1/s1
InChIKeyQADPMQRURURKNH-YCAMKHIRSA-N
XLogP1.97
TPSA179.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate
CID 100940967
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate
CID 53381831
[(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate
CID 100935612
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate
CID 100960887

Frequently Asked Questions

What is the IUPAC name of diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate?
The IUPAC name of diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate (CID 15690774) is diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate.
What is the SMILES notation for diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate?
The canonical SMILES for diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate is CCOC(=O)N1[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C=NN(c2ccccc2)N1C(=O)OCC.
What is the InChIKey of diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate?
The InChIKey is QADPMQRURURKNH-YCAMKHIRSA-N. The full InChI is InChI=1S/C26H34N4O12/c1-7-37-25(35)28-21(14-27-29(20-12-10-9-11-13-20)30(28)26(36)38-8-2)23(41-18(5)33)24(42-19(6)34)22(40-17(4)32)15-39-16(3)31/h9-14,21-24H,7-8,15H2,1-6H3/t21-,22-,23-,24+/m1/s1.
What are the key properties of diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate?
diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate has a molecular weight of 594.57 g/mol, XLogP of 1.97, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate is sourced from PubChem (CID 15690774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).