benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate

C22H33NO2Si — CID 138974854

IUPACbenzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate
SMILESCC[Si](C#C[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1)(CC)CC
InChIInChI=1S/C22H33NO2Si/c1-4-26(5-2,6-3)17-16-20-14-10-11-15-21(20)23-22(24)25-18-19-12-8-7-9-13-19/h7-9,12-13,20-21H,4-6,10-11,14-15,18H2,1-3H3,(H,23,24)/t20-,21-/m1/s1
InChIKeyNWPGEWUOQTYIOR-NHCUHLMSSA-N
MW371.60 g/mol
LogP5.52
Rot. Bonds6

About benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate

benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate (PubChem CID 138974854) has the molecular formula C22H33NO2Si and a molecular weight of 371.60 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate
PubChem CID138974854
Molecular FormulaC22H33NO2Si
Molecular Weight371.60 g/mol
Exact Mass371.23
IUPAC Namebenzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate
SMILESCC[Si](C#C[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1)(CC)CC
InChIInChI=1S/C22H33NO2Si/c1-4-26(5-2,6-3)17-16-20-14-10-11-15-21(20)23-22(24)25-18-19-12-8-7-9-13-19/h7-9,12-13,20-21H,4-6,10-11,14-15,18H2,1-3H3,(H,23,24)/t20-,21-/m1/s1
InChIKeyNWPGEWUOQTYIOR-NHCUHLMSSA-N
XLogP5.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate 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 benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate (CID 138974854) is benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate is CC[Si](C#C[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1)(CC)CC.
What is the InChIKey of benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate?
The InChIKey is NWPGEWUOQTYIOR-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H33NO2Si/c1-4-26(5-2,6-3)17-16-20-14-10-11-15-21(20)23-22(24)25-18-19-12-8-7-9-13-19/h7-9,12-13,20-21H,4-6,10-11,14-15,18H2,1-3H3,(H,23,24)/t20-,21-/m1/s1.
What are the key properties of benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate?
benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate has a molecular weight of 371.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R)-2-(2-triethylsilylethynyl)cyclohexyl]carbamate is sourced from PubChem (CID 138974854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).