N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide

C23H36N2O3SSi — CID 154622432

IUPACN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide
SMILESC[Si](C)(C)C#CC1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3ccccc3)CC2)N1
InChIInChI=1S/C23H36N2O3SSi/c1-29(26,27)25-22-16-20(14-15-30(2,3)4)24-23(22)17-28-21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-9,19-25H,10-13,16-17H2,1-4H3/t19?,20?,21?,22-,23-/m0/s1
InChIKeyIXTXNNQJTVYHAW-WBLOSPSNSA-N
MW448.71 g/mol
LogP3.26
Rot. Bonds6

About N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 154622432) has the molecular formula C23H36N2O3SSi and a molecular weight of 448.71 g/mol. Its IUPAC name is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID154622432
Molecular FormulaC23H36N2O3SSi
Molecular Weight448.71 g/mol
Exact Mass448.22
IUPAC NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide
SMILESC[Si](C)(C)C#CC1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3ccccc3)CC2)N1
InChIInChI=1S/C23H36N2O3SSi/c1-29(26,27)25-22-16-20(14-15-30(2,3)4)24-23(22)17-28-21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-9,19-25H,10-13,16-17H2,1-4H3/t19?,20?,21?,22-,23-/m0/s1
InChIKeyIXTXNNQJTVYHAW-WBLOSPSNSA-N
XLogP3.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.71
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide (CID 154622432) is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide is C[Si](C)(C)C#CC1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3ccccc3)CC2)N1.
What is the InChIKey of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is IXTXNNQJTVYHAW-WBLOSPSNSA-N. The full InChI is InChI=1S/C23H36N2O3SSi/c1-29(26,27)25-22-16-20(14-15-30(2,3)4)24-23(22)17-28-21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-9,19-25H,10-13,16-17H2,1-4H3/t19?,20?,21?,22-,23-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 448.71 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-5-(2-trimethylsilylethynyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 154622432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).