2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C21H29BN4O3 — CID 123265872

IUPAC2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC1(C)OB(c2ccc(-c3cnc(C4CCCN4C(=O)CN)[nH]3)cc2)OC1(C)C
InChIInChI=1S/C21H29BN4O3/c1-20(2)21(3,4)29-22(28-20)15-9-7-14(8-10-15)16-13-24-19(25-16)17-6-5-11-26(17)18(27)12-23/h7-10,13,17H,5-6,11-12,23H2,1-4H3,(H,24,25)
InChIKeyQXDDJJURLUODEX-UHFFFAOYSA-N
MW396.30 g/mol
LogP2.00
Rot. Bonds4

About 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 123265872) has the molecular formula C21H29BN4O3 and a molecular weight of 396.30 g/mol. Its IUPAC name is 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID123265872
Molecular FormulaC21H29BN4O3
Molecular Weight396.30 g/mol
Exact Mass396.23
IUPAC Name2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC1(C)OB(c2ccc(-c3cnc(C4CCCN4C(=O)CN)[nH]3)cc2)OC1(C)C
InChIInChI=1S/C21H29BN4O3/c1-20(2)21(3,4)29-22(28-20)15-9-7-14(8-10-15)16-13-24-19(25-16)17-6-5-11-26(17)18(27)12-23/h7-10,13,17H,5-6,11-12,23H2,1-4H3,(H,24,25)
InChIKeyQXDDJJURLUODEX-UHFFFAOYSA-N
XLogP2.00
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66848089
methyl carbamate;3-methyl-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 144903738
2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 59166503
butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67432060
benzyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681665
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;methane;molecular hydrogen
CID 145269688
(2S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 150888069
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 70911747
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 90201929
methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 66620066
tert-butyl 2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 76758592
2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane
CID 158074372

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 123265872) is 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CC1(C)OB(c2ccc(-c3cnc(C4CCCN4C(=O)CN)[nH]3)cc2)OC1(C)C.
What is the InChIKey of 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is QXDDJJURLUODEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN4O3/c1-20(2)21(3,4)29-22(28-20)15-9-7-14(8-10-15)16-13-24-19(25-16)17-6-5-11-26(17)18(27)12-23/h7-10,13,17H,5-6,11-12,23H2,1-4H3,(H,24,25).
What are the key properties of 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 396.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123265872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).