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

C25H35BN2O5 — CID 58490772

IUPACtert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C25H35BN2O5/c1-23(2,3)31-22(30)28-15-19(29)13-21(28)20-12-17(14-27-20)16-8-10-18(11-9-16)26-32-24(4,5)25(6,7)33-26/h8-11,14,19,21,29H,12-13,15H2,1-7H3/t19-,21-/m0/s1
InChIKeyHPLONCIYOAITMU-FPOVZHCZSA-N
MW454.38 g/mol
LogP3.54
Rot. Bonds3

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

tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58490772) has the molecular formula C25H35BN2O5 and a molecular weight of 454.38 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58490772
Molecular FormulaC25H35BN2O5
Molecular Weight454.38 g/mol
Exact Mass454.26
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C25H35BN2O5/c1-23(2,3)31-22(30)28-15-19(29)13-21(28)20-12-17(14-27-20)16-8-10-18(11-9-16)26-32-24(4,5)25(6,7)33-26/h8-11,14,19,21,29H,12-13,15H2,1-7H3/t19-,21-/m0/s1
InChIKeyHPLONCIYOAITMU-FPOVZHCZSA-N
XLogP3.54
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4,4-difluoro-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490627
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58287747
tert-butyl (2S)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490353
tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490568
tert-butyl (2S)-2-[4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490701
tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490826
tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 59611238
tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane
CID 143418903
tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate
CID 147361269
tert-butyl (2S,5S)-2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 153171383
tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate
CID 156809802
tert-butyl (4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157353939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58490772) is tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HPLONCIYOAITMU-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H35BN2O5/c1-23(2,3)31-22(30)28-15-19(29)13-21(28)20-12-17(14-27-20)16-8-10-18(11-9-16)26-32-24(4,5)25(6,7)33-26/h8-11,14,19,21,29H,12-13,15H2,1-7H3/t19-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 454.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58490772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).