tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate

C26H39BFNO4 — CID 58294273

IUPACtert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C26H39BFNO4/c1-24(2,3)31-23(30)29-16-21(28)15-22(29)19-9-8-18(14-19)17-10-12-20(13-11-17)27-32-25(4,5)26(6,7)33-27/h10-13,18-19,21-22H,8-9,14-16H2,1-7H3/t18?,19?,21-,22+/m1/s1
InChIKeyWEENJEXMIPWAGE-FGGKUVOCSA-N
MW459.41 g/mol
LogP5.22
Rot. Bonds3

About tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate (PubChem CID 58294273) has the molecular formula C26H39BFNO4 and a molecular weight of 459.41 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
PubChem CID58294273
Molecular FormulaC26H39BFNO4
Molecular Weight459.41 g/mol
Exact Mass459.30
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C26H39BFNO4/c1-24(2,3)31-23(30)29-16-21(28)15-22(29)19-9-8-18(14-19)17-10-12-20(13-11-17)27-32-25(4,5)26(6,7)33-27/h10-13,18-19,21-22H,8-9,14-16H2,1-7H3/t18?,19?,21-,22+/m1/s1
InChIKeyWEENJEXMIPWAGE-FGGKUVOCSA-N
XLogP5.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68164790
tert-Butyl 4-fluoro-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 89735167
Tert-butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate
CID 90202778
Tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
CID 155978461
tert-Butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 85470658
tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 134849352
tert-butyl (2S)-2-[(1S)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 135029423
tert-butyl (2S)-2-[(Z)-2-fluoro-5-phenylpent-1-enyl]pyrrolidine-1-carboxylate
CID 177852396
tert-butyl (2R)-2-(3-phenylpropyl)pyrrolidine-1-carboxylate
CID 59302348
Tert-butyl 2-(2-phenylcyclopropyl)pyrrolidine-1-carboxylate
CID 90375735
Tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
Tert-butyl 3-[2-(4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 57792000

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate (CID 58294273) is tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate?
The InChIKey is WEENJEXMIPWAGE-FGGKUVOCSA-N. The full InChI is InChI=1S/C26H39BFNO4/c1-24(2,3)31-23(30)29-16-21(28)15-22(29)19-9-8-18(14-19)17-10-12-20(13-11-17)27-32-25(4,5)26(6,7)33-27/h10-13,18-19,21-22H,8-9,14-16H2,1-7H3/t18?,19?,21-,22+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate has a molecular weight of 459.41 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58294273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).