[1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid

C16H24BN3O6S — CID 175462915

IUPAC[1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid
SMILESCC1(C)OB(c2cncc(S(=O)(=O)N3CC(CNC(=O)O)C3)c2)OC1(C)C
InChIInChI=1S/C16H24BN3O6S/c1-15(2)16(3,4)26-17(25-15)12-5-13(8-18-7-12)27(23,24)20-9-11(10-20)6-19-14(21)22/h5,7-8,11,19H,6,9-10H2,1-4H3,(H,21,22)
InChIKeyMPBMPAZDCCZOGH-UHFFFAOYSA-N
MW397.26 g/mol
LogP0.27
Rot. Bonds5

About [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid

[1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid (PubChem CID 175462915) has the molecular formula C16H24BN3O6S and a molecular weight of 397.26 g/mol. Its IUPAC name is [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid
PubChem CID175462915
Molecular FormulaC16H24BN3O6S
Molecular Weight397.26 g/mol
Exact Mass397.15
IUPAC Name[1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid
SMILESCC1(C)OB(c2cncc(S(=O)(=O)N3CC(CNC(=O)O)C3)c2)OC1(C)C
InChIInChI=1S/C16H24BN3O6S/c1-15(2)16(3,4)26-17(25-15)12-5-13(8-18-7-12)27(23,24)20-9-11(10-20)6-19-14(21)22/h5,7-8,11,19H,6,9-10H2,1-4H3,(H,21,22)
InChIKeyMPBMPAZDCCZOGH-UHFFFAOYSA-N
XLogP0.27
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid 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 [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid (CID 175462915) is [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid is CC1(C)OB(c2cncc(S(=O)(=O)N3CC(CNC(=O)O)C3)c2)OC1(C)C.
What is the InChIKey of [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid?
The InChIKey is MPBMPAZDCCZOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN3O6S/c1-15(2)16(3,4)26-17(25-15)12-5-13(8-18-7-12)27(23,24)20-9-11(10-20)6-19-14(21)22/h5,7-8,11,19H,6,9-10H2,1-4H3,(H,21,22).
What are the key properties of [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid?
[1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid has a molecular weight of 397.26 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 175462915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).