tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate

C21H32BNO4 — CID 154708980

IUPACtert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](B2OC(C)(C)C(C)(C)O2)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-13-16(15-11-9-8-10-12-15)17(14-23)22-26-20(4,5)21(6,7)27-22/h8-12,16-17H,13-14H2,1-7H3/t16-,17-/m0/s1
InChIKeyLUHYBBAVLIOPFP-IRXDYDNUSA-N
MW373.30 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 154708980) has the molecular formula C21H32BNO4 and a molecular weight of 373.30 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
PubChem CID154708980
Molecular FormulaC21H32BNO4
Molecular Weight373.30 g/mol
Exact Mass373.24
IUPAC Nametert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](B2OC(C)(C)C(C)(C)O2)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-13-16(15-11-9-8-10-12-15)17(14-23)22-26-20(4,5)21(6,7)27-22/h8-12,16-17H,13-14H2,1-7H3/t16-,17-/m0/s1
InChIKeyLUHYBBAVLIOPFP-IRXDYDNUSA-N
XLogP4.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 54.48
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-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
tert-butyl N-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 20806728
tert-Butyl 4-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)piperazine-1-carboxylate
CID 53216820
tert-butyl N-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 57366770
3-(3-(Tert-butoxycarbonylamino)propyl)phenylboronic acid pinacol ester
CID 59268472
1,1-Dimethylethyl 1,3-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindole-2-carboxylate
CID 59463255
tert-butyl N-{2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 67000000
Tert-butyl 2-methyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propylcarbamate
CID 67450745
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
Carbamic acid, N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]-, 1,1-dimethylethyl ester
CID 123797854

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate (CID 154708980) is tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](B2OC(C)(C)C(C)(C)O2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is LUHYBBAVLIOPFP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-13-16(15-11-9-8-10-12-15)17(14-23)22-26-20(4,5)21(6,7)27-22/h8-12,16-17H,13-14H2,1-7H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 373.30 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154708980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).