(7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene

C19H29BN2O2S — CID 174097116

IUPAC(7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene
SMILESCN1CC(C2CC(c3nc4c(s3)[C@H](B3OC(C)(C)C(C)(C)O3)C4)C2)C1
InChIInChI=1S/C19H29BN2O2S/c1-18(2)19(3,4)24-20(23-18)14-8-15-16(14)25-17(21-15)12-6-11(7-12)13-9-22(5)10-13/h11-14H,6-10H2,1-5H3/t11?,12?,14-/m1/s1
InChIKeyWFQGCWUPFPHMCK-ORHYLEIMSA-N
MW360.33 g/mol
LogP3.47
Rot. Bonds3

About (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene

(7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene (PubChem CID 174097116) has the molecular formula C19H29BN2O2S and a molecular weight of 360.33 g/mol. Its IUPAC name is (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene.

Molecular Properties

Compound Name(7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene
PubChem CID174097116
Molecular FormulaC19H29BN2O2S
Molecular Weight360.33 g/mol
Exact Mass360.20
IUPAC Name(7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene
SMILESCN1CC(C2CC(c3nc4c(s3)[C@H](B3OC(C)(C)C(C)(C)O3)C4)C2)C1
InChIInChI=1S/C19H29BN2O2S/c1-18(2)19(3,4)24-20(23-18)14-8-15-16(14)25-17(21-15)12-6-11(7-12)13-9-22(5)10-13/h11-14H,6-10H2,1-5H3/t11?,12?,14-/m1/s1
InChIKeyWFQGCWUPFPHMCK-ORHYLEIMSA-N
XLogP3.47
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene?
The IUPAC name of (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene (CID 174097116) is (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene.
What is the SMILES notation for (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene?
The canonical SMILES for (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene is CN1CC(C2CC(c3nc4c(s3)[C@H](B3OC(C)(C)C(C)(C)O3)C4)C2)C1.
What is the InChIKey of (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene?
The InChIKey is WFQGCWUPFPHMCK-ORHYLEIMSA-N. The full InChI is InChI=1S/C19H29BN2O2S/c1-18(2)19(3,4)24-20(23-18)14-8-15-16(14)25-17(21-15)12-6-11(7-12)13-9-22(5)10-13/h11-14H,6-10H2,1-5H3/t11?,12?,14-/m1/s1.
What are the key properties of (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene?
(7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene has a molecular weight of 360.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[3-(1-methylazetidin-3-yl)cyclobutyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene is sourced from PubChem (CID 174097116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).