tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid

C22H41NO3Si — CID 68582303

IUPACtert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid
SMILESCC(C)[Si](C#CC1(O)CCC(N(C(=O)O)C(C)(C)C)CC1)(C(C)C)C(C)C
InChIInChI=1S/C22H41NO3Si/c1-16(2)27(17(3)4,18(5)6)15-14-22(26)12-10-19(11-13-22)23(20(24)25)21(7,8)9/h16-19,26H,10-13H2,1-9H3,(H,24,25)
InChIKeyUBBSDACSQZRPEB-UHFFFAOYSA-N
MW395.66 g/mol
LogP5.66
Rot. Bonds4

About tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid

tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid (PubChem CID 68582303) has the molecular formula C22H41NO3Si and a molecular weight of 395.66 g/mol. Its IUPAC name is tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid
PubChem CID68582303
Molecular FormulaC22H41NO3Si
Molecular Weight395.66 g/mol
Exact Mass395.29
IUPAC Nametert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid
SMILESCC(C)[Si](C#CC1(O)CCC(N(C(=O)O)C(C)(C)C)CC1)(C(C)C)C(C)C
InChIInChI=1S/C22H41NO3Si/c1-16(2)27(17(3)4,18(5)6)15-14-22(26)12-10-19(11-13-22)23(20(24)25)21(7,8)9/h16-19,26H,10-13H2,1-9H3,(H,24,25)
InChIKeyUBBSDACSQZRPEB-UHFFFAOYSA-N
XLogP5.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]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 tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid (CID 68582303) is tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid is CC(C)[Si](C#CC1(O)CCC(N(C(=O)O)C(C)(C)C)CC1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid?
The InChIKey is UBBSDACSQZRPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3Si/c1-16(2)27(17(3)4,18(5)6)15-14-22(26)12-10-19(11-13-22)23(20(24)25)21(7,8)9/h16-19,26H,10-13H2,1-9H3,(H,24,25).
What are the key properties of tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid?
tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid has a molecular weight of 395.66 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-hydroxy-4-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 68582303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).