tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate

C90H117N8O18P — CID 158659437

IUPACtert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC.C=CCc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1.COC(=O)/C=C/Cc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2P.C19H26N2O5.C17H24N2O3.2C16H22N2O4.CH4/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-19(2,3)26-18(23)21-9-8-15(21)13-25-16-10-14(11-20-12-16)6-5-7-17(22)24-4;1-5-6-13-9-15(11-18-10-13)21-12-14-7-8-19(14)16(20)22-17(2,3)4;2*1-16(2,3)22-15(20)18-6-4-13(18)11-21-14-8-12(5-7-19)9-17-10-14;/h2-17H,1H3;5,7,10-12,15H,6,8-9,13H2,1-4H3;5,9-11,14H,1,6-8,12H2,2-4H3;2*7-10,13H,4-6,11H2,1-3H3;1H4/b;7-5+;;;;/t;15-;14-;2*13-;/m.0000./s1
InChIKeyICOIHRWBOZOCDW-QTFBJXEISA-N
MW1629.94 g/mol
LogP13.95
Rot. Bonds25

About tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate

tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 158659437) has the molecular formula C90H117N8O18P and a molecular weight of 1629.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID158659437
Molecular FormulaC90H117N8O18P
Molecular Weight1629.94 g/mol
Exact Mass1628.82
IUPAC Nametert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC.C=CCc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1.COC(=O)/C=C/Cc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2P.C19H26N2O5.C17H24N2O3.2C16H22N2O4.CH4/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-19(2,3)26-18(23)21-9-8-15(21)13-25-16-10-14(11-20-12-16)6-5-7-17(22)24-4;1-5-6-13-9-15(11-18-10-13)21-12-14-7-8-19(14)16(20)22-17(2,3)4;2*1-16(2,3)22-15(20)18-6-4-13(18)11-21-14-8-12(5-7-19)9-17-10-14;/h2-17H,1H3;5,7,10-12,15H,6,8-9,13H2,1-4H3;5,9-11,14H,1,6-8,12H2,2-4H3;2*7-10,13H,4-6,11H2,1-3H3;1H4/b;7-5+;;;;/t;15-;14-;2*13-;/m.0000./s1
InChIKeyICOIHRWBOZOCDW-QTFBJXEISA-N
XLogP13.95
TPSA293.38 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.94
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371356
tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 91078811
tert-butyl (2S)-2-[(5-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene
CID 143976917
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[[5-[3-(3-phenylpropoxy)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371677
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371313
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857
tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 22872652
tert-butyl (2S)-2-[[5-(3-fluoropropyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68826364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate (CID 158659437) is tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate is C.C=CCc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1.COC(=O)/C=C/Cc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is ICOIHRWBOZOCDW-QTFBJXEISA-N. The full InChI is InChI=1S/C21H19O2P.C19H26N2O5.C17H24N2O3.2C16H22N2O4.CH4/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-19(2,3)26-18(23)21-9-8-15(21)13-25-16-10-14(11-20-12-16)6-5-7-17(22)24-4;1-5-6-13-9-15(11-18-10-13)21-12-14-7-8-19(14)16(20)22-17(2,3)4;2*1-16(2,3)22-15(20)18-6-4-13(18)11-21-14-8-12(5-7-19)9-17-10-14;/h2-17H,1H3;5,7,10-12,15H,6,8-9,13H2,1-4H3;5,9-11,14H,1,6-8,12H2,2-4H3;2*7-10,13H,4-6,11H2,1-3H3;1H4/b;7-5+;;;;/t;15-;14-;2*13-;/m.0000./s1.
What are the key properties of tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 1629.94 g/mol, XLogP of 13.95, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 158659437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).