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

C22H33BFNO5 — CID 123992302

IUPACtert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H33BFNO5/c1-20(2,3)28-19(26)25-13-16(24)12-17(25)14-27-18-10-8-15(9-11-18)23-29-21(4,5)22(6,7)30-23/h8-11,16-17H,12-14H2,1-7H3/t16-,17-/m0/s1
InChIKeyOZWDWEFFYRXDDE-IRXDYDNUSA-N
MW421.32 g/mol
LogP3.71
Rot. Bonds4

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

tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 123992302) has the molecular formula C22H33BFNO5 and a molecular weight of 421.32 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID123992302
Molecular FormulaC22H33BFNO5
Molecular Weight421.32 g/mol
Exact Mass421.24
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H33BFNO5/c1-20(2,3)28-19(26)25-13-16(24)12-17(25)14-27-18-10-8-15(9-11-18)23-29-21(4,5)22(6,7)30-23/h8-11,16-17H,12-14H2,1-7H3/t16-,17-/m0/s1
InChIKeyOZWDWEFFYRXDDE-IRXDYDNUSA-N
XLogP3.71
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 123562666
tert-butyl (2S,4S)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294261
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide
CID 177227874
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfinylazetidine-1-carboxylate
CID 90400585
tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 142325511
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 123992302) is tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OZWDWEFFYRXDDE-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H33BFNO5/c1-20(2,3)28-19(26)25-13-16(24)12-17(25)14-27-18-10-8-15(9-11-18)23-29-21(4,5)22(6,7)30-23/h8-11,16-17H,12-14H2,1-7H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123992302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).