tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate

C17H30BNO4 — CID 169016534

IUPACtert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate
SMILESC[C@H]1C/C(=C\B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30BNO4/c1-12-9-13(11-19(12)14(20)21-15(2,3)4)10-18-22-16(5,6)17(7,8)23-18/h10,12H,9,11H2,1-8H3/b13-10+/t12-/m0/s1
InChIKeyVLLPVOQTNBCNNH-CVCOIXHCSA-N
MW323.24 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate

tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate (PubChem CID 169016534) has the molecular formula C17H30BNO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate
PubChem CID169016534
Molecular FormulaC17H30BNO4
Molecular Weight323.24 g/mol
Exact Mass323.23
IUPAC Nametert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate
SMILESC[C@H]1C/C(=C\B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30BNO4/c1-12-9-13(11-19(12)14(20)21-15(2,3)4)10-18-22-16(5,6)17(7,8)23-18/h10,12H,9,11H2,1-8H3/b13-10+/t12-/m0/s1
InChIKeyVLLPVOQTNBCNNH-CVCOIXHCSA-N
XLogP3.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate (CID 169016534) is tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate is C[C@H]1C/C(=C\B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate?
The InChIKey is VLLPVOQTNBCNNH-CVCOIXHCSA-N. The full InChI is InChI=1S/C17H30BNO4/c1-12-9-13(11-19(12)14(20)21-15(2,3)4)10-18-22-16(5,6)17(7,8)23-18/h10,12H,9,11H2,1-8H3/b13-10+/t12-/m0/s1.
What are the key properties of tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate?
tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate has a molecular weight of 323.24 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4E)-2-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169016534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).