(2S)-2,3-dimethyl-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

C26H37BN2O3 — CID 158053786

IUPAC(2S)-2,3-dimethyl-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)[C@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C26H37BN2O3/c1-17(2)18(3)24(30)29-14-8-9-23(29)22-15-20(16-28-22)19-10-12-21(13-11-19)27-31-25(4,5)26(6,7)32-27/h10-13,16-18,23H,8-9,14-15H2,1-7H3/t18-,23-/m0/s1
InChIKeyYFCNVGKNYWDRGB-MBSDFSHPSA-N
MW436.41 g/mol
LogP4.45
Rot. Bonds5

About (2S)-2,3-dimethyl-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

(2S)-2,3-dimethyl-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 158053786) has the molecular formula C26H37BN2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-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 Name(2S)-2,3-dimethyl-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 CID158053786
Molecular FormulaC26H37BN2O3
Molecular Weight436.41 g/mol
Exact Mass436.29
IUPAC Name(2S)-2,3-dimethyl-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)[C@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C26H37BN2O3/c1-17(2)18(3)24(30)29-14-8-9-23(29)22-15-20(16-28-22)19-10-12-21(13-11-19)27-31-25(4,5)26(6,7)32-27/h10-13,16-18,23H,8-9,14-15H2,1-7H3/t18-,23-/m0/s1
InChIKeyYFCNVGKNYWDRGB-MBSDFSHPSA-N
XLogP4.45
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(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 (2S)-2,3-dimethyl-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 (2S)-2,3-dimethyl-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 158053786) is (2S)-2,3-dimethyl-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 (2S)-2,3-dimethyl-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 (2S)-2,3-dimethyl-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)[C@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of (2S)-2,3-dimethyl-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 YFCNVGKNYWDRGB-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H37BN2O3/c1-17(2)18(3)24(30)29-14-8-9-23(29)22-15-20(16-28-22)19-10-12-21(13-11-19)27-31-25(4,5)26(6,7)32-27/h10-13,16-18,23H,8-9,14-15H2,1-7H3/t18-,23-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-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?
(2S)-2,3-dimethyl-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 436.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-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 158053786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).