3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide

C22H34BFN2O4 — CID 156706985

IUPAC3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC(O)(CC(C)(C)C)C2)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BFN2O4/c1-14-16(23-29-20(5,6)21(7,8)30-23)9-15(24)10-17(14)25-18(27)26-12-22(28,13-26)11-19(2,3)4/h9-10,28H,11-13H2,1-8H3,(H,25,27)
InChIKeyJCGAOASUFWKUTK-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.45
Rot. Bonds3

About 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide

3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide (PubChem CID 156706985) has the molecular formula C22H34BFN2O4 and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide
PubChem CID156706985
Molecular FormulaC22H34BFN2O4
Molecular Weight420.33 g/mol
Exact Mass420.26
IUPAC Name3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC(O)(CC(C)(C)C)C2)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BFN2O4/c1-14-16(23-29-20(5,6)21(7,8)30-23)9-15(24)10-17(14)25-18(27)26-12-22(28,13-26)11-19(2,3)4/h9-10,28H,11-13H2,1-8H3,(H,25,27)
InChIKeyJCGAOASUFWKUTK-UHFFFAOYSA-N
XLogP3.45
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide?
The IUPAC name of 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide (CID 156706985) is 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide?
The canonical SMILES for 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide is Cc1c(NC(=O)N2CC(O)(CC(C)(C)C)C2)cc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide?
The InChIKey is JCGAOASUFWKUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BFN2O4/c1-14-16(23-29-20(5,6)21(7,8)30-23)9-15(24)10-17(14)25-18(27)26-12-22(28,13-26)11-19(2,3)4/h9-10,28H,11-13H2,1-8H3,(H,25,27).
What are the key properties of 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide?
3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide has a molecular weight of 420.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide is sourced from PubChem (CID 156706985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).