3-methyl-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-1-one

C25H35BN2O3 — CID 158654835

IUPAC3-methyl-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-1-one
SMILESCC(C)CC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C25H35BN2O3/c1-17(2)14-23(29)28-13-7-8-22(28)21-15-19(16-27-21)18-9-11-20(12-10-18)26-30-24(3,4)25(5,6)31-26/h9-12,16-17,22H,7-8,13-15H2,1-6H3/t22-/m0/s1
InChIKeyQLLAPEPOZVJPLU-QFIPXVFZSA-N
MW422.38 g/mol
LogP4.21
Rot. Bonds5

About 3-methyl-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-1-one

3-methyl-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-1-one (PubChem CID 158654835) has the molecular formula C25H35BN2O3 and a molecular weight of 422.38 g/mol. Its IUPAC name is 3-methyl-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-1-one.

Molecular Properties

Compound Name3-methyl-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-1-one
PubChem CID158654835
Molecular FormulaC25H35BN2O3
Molecular Weight422.38 g/mol
Exact Mass422.27
IUPAC Name3-methyl-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-1-one
SMILESCC(C)CC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C25H35BN2O3/c1-17(2)14-23(29)28-13-7-8-22(28)21-15-19(16-27-21)18-9-11-20(12-10-18)26-30-24(3,4)25(5,6)31-26/h9-12,16-17,22H,7-8,13-15H2,1-6H3/t22-/m0/s1
InChIKeyQLLAPEPOZVJPLU-QFIPXVFZSA-N
XLogP4.21
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-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-1-one 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 (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
(3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one
CID 154721180
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
methyl N-[(2S)-3-methyl-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 58310338
2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole
CID 58310445
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)-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 (1R,3S,5R)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498940
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
3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one
CID 89010793
methyl N-[(2S)-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]propan-2-yl]carbamate
CID 140809127
methyl N-[(2S)-3,3-dimethyl-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 140809186

Frequently Asked Questions

What is the IUPAC name of 3-methyl-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-1-one?
The IUPAC name of 3-methyl-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-1-one (CID 158654835) is 3-methyl-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-1-one.
What is the SMILES notation for 3-methyl-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-1-one?
The canonical SMILES for 3-methyl-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-1-one is CC(C)CC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of 3-methyl-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-1-one?
The InChIKey is QLLAPEPOZVJPLU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35BN2O3/c1-17(2)14-23(29)28-13-7-8-22(28)21-15-19(16-27-21)18-9-11-20(12-10-18)26-30-24(3,4)25(5,6)31-26/h9-12,16-17,22H,7-8,13-15H2,1-6H3/t22-/m0/s1.
What are the key properties of 3-methyl-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-1-one?
3-methyl-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-1-one has a molecular weight of 422.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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-1-one is sourced from PubChem (CID 158654835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).