cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate

C20H31NO4SSi — CID 15895143

IUPACcyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H]1C(=O)N(C(=O)OC2CCCCC2)[C@@H]1c1cccs1
InChIInChI=1S/C20H31NO4SSi/c1-4-27(5-2,6-3)25-18-17(16-13-10-14-26-16)21(19(18)22)20(23)24-15-11-8-7-9-12-15/h10,13-15,17-18H,4-9,11-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyNMWSFIDAKPMUDS-MSOLQXFVSA-N
MW409.62 g/mol
LogP5.49
Rot. Bonds7

About cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate

cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate (PubChem CID 15895143) has the molecular formula C20H31NO4SSi and a molecular weight of 409.62 g/mol. Its IUPAC name is cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate
PubChem CID15895143
Molecular FormulaC20H31NO4SSi
Molecular Weight409.62 g/mol
Exact Mass409.17
IUPAC Namecyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H]1C(=O)N(C(=O)OC2CCCCC2)[C@@H]1c1cccs1
InChIInChI=1S/C20H31NO4SSi/c1-4-27(5-2,6-3)25-18-17(16-13-10-14-26-16)21(19(18)22)20(23)24-15-11-8-7-9-12-15/h10,13-15,17-18H,4-9,11-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyNMWSFIDAKPMUDS-MSOLQXFVSA-N
XLogP5.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate?
The IUPAC name of cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate (CID 15895143) is cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate?
The canonical SMILES for cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate is CC[Si](CC)(CC)O[C@@H]1C(=O)N(C(=O)OC2CCCCC2)[C@@H]1c1cccs1.
What is the InChIKey of cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate?
The InChIKey is NMWSFIDAKPMUDS-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H31NO4SSi/c1-4-27(5-2,6-3)25-18-17(16-13-10-14-26-16)21(19(18)22)20(23)24-15-11-8-7-9-12-15/h10,13-15,17-18H,4-9,11-12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate?
cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate has a molecular weight of 409.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S,4S)-2-oxo-4-thiophen-2-yl-3-triethylsilyloxyazetidine-1-carboxylate is sourced from PubChem (CID 15895143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).