1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate

C44H80B2N6O14 — CID 159133615

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate
SMILESCCOC(C)=O.COC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@@H](N)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35BN4O6.C20H37BN2O6.C4H8O2/c1-18(2,3)29-17(27)25-12-14(23-24-22)13(15(25)16(26)28-8)10-9-11-21-30-19(4,5)20(6,7)31-21;1-18(2,3)27-17(25)23-12-14(22)13(15(23)16(24)26-8)10-9-11-21-28-19(4,5)20(6,7)29-21;1-3-6-4(2)5/h13-15H,9-12H2,1-8H3;13-15H,9-12,22H2,1-8H3;3H2,1-2H3/t2*13-,14+,15+;/m11./s1
InChIKeyKHEYNHWZEARSGA-FPZKQXTHSA-N
MW938.78 g/mol
LogP7.11
Rot. Bonds12

About 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate

1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate (PubChem CID 159133615) has the molecular formula C44H80B2N6O14 and a molecular weight of 938.78 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate
PubChem CID159133615
Molecular FormulaC44H80B2N6O14
Molecular Weight938.78 g/mol
Exact Mass938.59
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate
SMILESCCOC(C)=O.COC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@@H](N)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35BN4O6.C20H37BN2O6.C4H8O2/c1-18(2,3)29-17(27)25-12-14(23-24-22)13(15(25)16(26)28-8)10-9-11-21-30-19(4,5)20(6,7)31-21;1-18(2,3)27-17(25)23-12-14(22)13(15(23)16(24)26-8)10-9-11-21-28-19(4,5)20(6,7)29-21;1-3-6-4(2)5/h13-15H,9-12H2,1-8H3;13-15H,9-12,22H2,1-8H3;3H2,1-2H3/t2*13-,14+,15+;/m11./s1
InChIKeyKHEYNHWZEARSGA-FPZKQXTHSA-N
XLogP7.11
TPSA249.68 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.78
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793174
1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793219
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 155755429
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 90135647
1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate
CID 140503452
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793127
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate
CID 137487143

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate (CID 159133615) is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate is CCOC(C)=O.COC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@@H](N)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate?
The InChIKey is KHEYNHWZEARSGA-FPZKQXTHSA-N. The full InChI is InChI=1S/C20H35BN4O6.C20H37BN2O6.C4H8O2/c1-18(2,3)29-17(27)25-12-14(23-24-22)13(15(25)16(26)28-8)10-9-11-21-30-19(4,5)20(6,7)31-21;1-18(2,3)27-17(25)23-12-14(22)13(15(23)16(24)26-8)10-9-11-21-28-19(4,5)20(6,7)29-21;1-3-6-4(2)5/h13-15H,9-12H2,1-8H3;13-15H,9-12,22H2,1-8H3;3H2,1-2H3/t2*13-,14+,15+;/m11./s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate?
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate has a molecular weight of 938.78 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate is sourced from PubChem (CID 159133615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).