methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C20H29FN2O5S — CID 155059705

IUPACmethyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(NS(=O)(=O)CF)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H29FN2O5S/c1-27-20(24)23-12-11-18(22-29(25,26)14-21)19(23)13-28-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,16-19,22H,7-14H2,1H3
InChIKeyYLQJUXDAODEUKL-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.79
Rot. Bonds7

About methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 155059705) has the molecular formula C20H29FN2O5S and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID155059705
Molecular FormulaC20H29FN2O5S
Molecular Weight428.53 g/mol
Exact Mass428.18
IUPAC Namemethyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(NS(=O)(=O)CF)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H29FN2O5S/c1-27-20(24)23-12-11-18(22-29(25,26)14-21)19(23)13-28-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,16-19,22H,7-14H2,1H3
InChIKeyYLQJUXDAODEUKL-UHFFFAOYSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 155059705) is methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(NS(=O)(=O)CF)C1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is YLQJUXDAODEUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O5S/c1-27-20(24)23-12-11-18(22-29(25,26)14-21)19(23)13-28-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,16-19,22H,7-14H2,1H3.
What are the key properties of methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155059705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).