methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate

C23H33BFNO5 — CID 67678651

IUPACmethyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H33BFNO5/c1-21(2)22(3,4)31-24(30-21)13-7-8-17-14-26(15-23(17,5)20(28)29-6)19(27)16-9-11-18(25)12-10-16/h9-12,17H,7-8,13-15H2,1-6H3/t17-,23+/m0/s1
InChIKeyBEDRRTBYIHDVJC-GAJHUEQPSA-N
MW433.33 g/mol
LogP3.95
Rot. Bonds6

About methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate

methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate (PubChem CID 67678651) has the molecular formula C23H33BFNO5 and a molecular weight of 433.33 g/mol. Its IUPAC name is methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
PubChem CID67678651
Molecular FormulaC23H33BFNO5
Molecular Weight433.33 g/mol
Exact Mass433.24
IUPAC Namemethyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H33BFNO5/c1-21(2)22(3,4)31-24(30-21)13-7-8-17-14-26(15-23(17,5)20(28)29-6)19(27)16-9-11-18(25)12-10-16/h9-12,17H,7-8,13-15H2,1-6H3/t17-,23+/m0/s1
InChIKeyBEDRRTBYIHDVJC-GAJHUEQPSA-N
XLogP3.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate (CID 67678651) is methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?
The InChIKey is BEDRRTBYIHDVJC-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H33BFNO5/c1-21(2)22(3,4)31-24(30-21)13-7-8-17-14-26(15-23(17,5)20(28)29-6)19(27)16-9-11-18(25)12-10-16/h9-12,17H,7-8,13-15H2,1-6H3/t17-,23+/m0/s1.
What are the key properties of methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate has a molecular weight of 433.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67678651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).