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

C26H37BN2O4 — CID 157057820

IUPACtert-butyl (2S,4S)-4-methyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H37BN2O4/c1-17-13-22(29(16-17)23(30)31-24(2,3)4)21-14-19(15-28-21)18-9-11-20(12-10-18)27-32-25(5,6)26(7,8)33-27/h9-12,15,17,22H,13-14,16H2,1-8H3/t17-,22-/m0/s1
InChIKeyXEAWMDOZZPCZCA-JTSKRJEESA-N
MW452.40 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl (2S,4S)-4-methyl-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-methyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157057820) has the molecular formula C26H37BN2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methyl-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-methyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID157057820
Molecular FormulaC26H37BN2O4
Molecular Weight452.40 g/mol
Exact Mass452.28
IUPAC Nametert-butyl (2S,4S)-4-methyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H37BN2O4/c1-17-13-22(29(16-17)23(30)31-24(2,3)4)21-14-19(15-28-21)18-9-11-20(12-10-18)27-32-25(5,6)26(7,8)33-27/h9-12,15,17,22H,13-14,16H2,1-8H3/t17-,22-/m0/s1
InChIKeyXEAWMDOZZPCZCA-JTSKRJEESA-N
XLogP4.82
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-4-methyl-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 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
CID 155978461
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 (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294273
[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid
CID 58490430
tert-butyl (2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490490
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 (4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 160717829
tert-butyl (2S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 160717830
tert-butyl (3R,4R)-3-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
CID 154708859
tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
CID 154708980
tert-butyl 2-(5-benzyl-3H-azepin-2-yl)pyrrolidine-1-carboxylate
CID 172418744
Tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
CID 171112736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methyl-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-methyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 157057820) is tert-butyl (2S,4S)-4-methyl-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-methyl-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-methyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1C[C@@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-methyl-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 XEAWMDOZZPCZCA-JTSKRJEESA-N. The full InChI is InChI=1S/C26H37BN2O4/c1-17-13-22(29(16-17)23(30)31-24(2,3)4)21-14-19(15-28-21)18-9-11-20(12-10-18)27-32-25(5,6)26(7,8)33-27/h9-12,15,17,22H,13-14,16H2,1-8H3/t17-,22-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-methyl-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-methyl-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 452.40 g/mol, XLogP of 4.82, 3 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-methyl-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 157057820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).