methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid

C13H20BNO4S — CID 67019075

IUPACmethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid
SMILESCN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)O
InChIInChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)9-6-10(20-8-9)7-15(5)11(16)17/h6,8H,7H2,1-5H3,(H,16,17)
InChIKeyHNHWLYVULZXRPP-UHFFFAOYSA-N
MW297.19 g/mol
LogP2.16
Rot. Bonds3

About methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid

methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid (PubChem CID 67019075) has the molecular formula C13H20BNO4S and a molecular weight of 297.19 g/mol. Its IUPAC name is methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid
PubChem CID67019075
Molecular FormulaC13H20BNO4S
Molecular Weight297.19 g/mol
Exact Mass297.12
IUPAC Namemethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid
SMILESCN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)O
InChIInChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)9-6-10(20-8-9)7-15(5)11(16)17/h6,8H,7H2,1-5H3,(H,16,17)
InChIKeyHNHWLYVULZXRPP-UHFFFAOYSA-N
XLogP2.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic 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 methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid?
The IUPAC name of methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid (CID 67019075) is methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid?
The canonical SMILES for methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid is CN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)O.
What is the InChIKey of methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid?
The InChIKey is HNHWLYVULZXRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)9-6-10(20-8-9)7-15(5)11(16)17/h6,8H,7H2,1-5H3,(H,16,17).
What are the key properties of methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid?
methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid has a molecular weight of 297.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid is sourced from PubChem (CID 67019075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).