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

C26H37BN2O6 — CID 157353939

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C26H37BN2O6/c1-23(2,3)33-22(32)29-15-18(30)13-20(29)19-14-26(8,21(31)28-19)16-9-11-17(12-10-16)27-34-24(4,5)25(6,7)35-27/h9-12,18,20,30H,13-15H2,1-8H3/t18-,20?,26?/m1/s1
InChIKeyJKXLUGVGHGQGGQ-ZSNWSCRSSA-N
MW484.40 g/mol
LogP2.99
Rot. Bonds3

About 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

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 (PubChem CID 157353939) has the molecular formula C26H37BN2O6 and a molecular weight of 484.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157353939
Molecular FormulaC26H37BN2O6
Molecular Weight484.40 g/mol
Exact Mass484.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C26H37BN2O6/c1-23(2,3)33-22(32)29-15-18(30)13-20(29)19-14-26(8,21(31)28-19)16-9-11-17(12-10-16)27-34-24(4,5)25(6,7)35-27/h9-12,18,20,30H,13-15H2,1-8H3/t18-,20?,26?/m1/s1
InChIKeyJKXLUGVGHGQGGQ-ZSNWSCRSSA-N
XLogP2.99
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-2-[(4S)-4-[4-(2-fluorophenyl)phenyl]-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 157959342
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
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 (4R)-4-hydroxy-2-[4-methyl-4-[4-(1-methyl-6-oxo-2-pyridinyl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157353938
N-[(2S)-1-[(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]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 160609277
tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 157545176
tert-butyl (4R)-4-hydroxy-2-[N-propanoyl-C-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbonimidoyl]pyrrolidine-1-carboxylate
CID 157545177
tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 158413020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is JKXLUGVGHGQGGQ-ZSNWSCRSSA-N. The full InChI is InChI=1S/C26H37BN2O6/c1-23(2,3)33-22(32)29-15-18(30)13-20(29)19-14-26(8,21(31)28-19)16-9-11-17(12-10-16)27-34-24(4,5)25(6,7)35-27/h9-12,18,20,30H,13-15H2,1-8H3/t18-,20?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157353939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).