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

C26H37BN2O4 — CID 153171383

IUPACtert-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
SMILESC[C@H]1CC[C@@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H37BN2O4/c1-17-9-14-22(29(17)23(30)31-24(2,3)4)21-15-19(16-28-21)18-10-12-20(13-11-18)27-32-25(5,6)26(7,8)33-27/h10-13,16-17,22H,9,14-15H2,1-8H3/t17-,22-/m0/s1
InChIKeyWEHFNKSNSWNQCD-JTSKRJEESA-N
MW452.40 g/mol
LogP4.96
Rot. Bonds3

About 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

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 (PubChem CID 153171383) has the molecular formula C26H37BN2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153171383
Molecular FormulaC26H37BN2O4
Molecular Weight452.40 g/mol
Exact Mass452.28
IUPAC Nametert-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
SMILESC[C@H]1CC[C@@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H37BN2O4/c1-17-9-14-22(29(17)23(30)31-24(2,3)4)21-15-19(16-28-21)18-10-12-20(13-11-18)27-32-25(5,6)26(7,8)33-27/h10-13,16-17,22H,9,14-15H2,1-8H3/t17-,22-/m0/s1
InChIKeyWEHFNKSNSWNQCD-JTSKRJEESA-N
XLogP4.96
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 ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1R,3S,5R)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58501754
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 140809124
tert-butyl (2S)-2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate
CID 145154603
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498902
methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 140809241
2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
CID 152821357
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 168993042
tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161397328
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809144
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)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 59345142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WEHFNKSNSWNQCD-JTSKRJEESA-N. The full InChI is InChI=1S/C26H37BN2O4/c1-17-9-14-22(29(17)23(30)31-24(2,3)4)21-15-19(16-28-21)18-10-12-20(13-11-18)27-32-25(5,6)26(7,8)33-27/h10-13,16-17,22H,9,14-15H2,1-8H3/t17-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.40 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153171383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).