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

C26H40BNO4 — CID 58294351

IUPACtert-butyl (2S)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C26H40BNO4/c1-24(2,3)30-23(29)28-16-8-9-22(28)20-11-10-19(17-20)18-12-14-21(15-13-18)27-31-25(4,5)26(6,7)32-27/h12-15,19-20,22H,8-11,16-17H2,1-7H3/t19?,20?,22-/m0/s1
InChIKeyQVBTVJXWWZYNLW-AOMIVXANSA-N
MW441.42 g/mol
LogP5.27
Rot. Bonds3

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

tert-butyl (2S)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate (PubChem CID 58294351) has the molecular formula C26H40BNO4 and a molecular weight of 441.42 g/mol. Its IUPAC name is tert-butyl (2S)-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)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
PubChem CID58294351
Molecular FormulaC26H40BNO4
Molecular Weight441.42 g/mol
Exact Mass441.31
IUPAC Nametert-butyl (2S)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C26H40BNO4/c1-24(2,3)30-23(29)28-16-8-9-22(28)20-11-10-19(17-20)18-12-14-21(15-13-18)27-31-25(4,5)26(6,7)32-27/h12-15,19-20,22H,8-11,16-17H2,1-7H3/t19?,20?,22-/m0/s1
InChIKeyQVBTVJXWWZYNLW-AOMIVXANSA-N
XLogP5.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.42
LogP ≤ 55.27
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
1-Boc-3-Phenyl-pyrrolidine
CID 11230388
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
(2RS)-2-benzyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 3265841
tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate
CID 12181718
tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate
CID 40575588
Tert-butyl 2-(3-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 53679757
tert-butyl (2R)-2-(3-phenylpropyl)pyrrolidine-1-carboxylate
CID 59302348
Tert-butyl 2-(2-phenylcyclopropyl)pyrrolidine-1-carboxylate
CID 90375735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-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)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate (CID 58294351) is tert-butyl (2S)-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)-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)-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)N1CCC[C@H]1C1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate?
The InChIKey is QVBTVJXWWZYNLW-AOMIVXANSA-N. The full InChI is InChI=1S/C26H40BNO4/c1-24(2,3)30-23(29)28-16-8-9-22(28)20-11-10-19(17-20)18-12-14-21(15-13-18)27-31-25(4,5)26(6,7)32-27/h12-15,19-20,22H,8-11,16-17H2,1-7H3/t19?,20?,22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate has a molecular weight of 441.42 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58294351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).