tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate

C18H27NO5S — CID 18464415

IUPACtert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)(c2ccccc2)C1
InChIInChI=1S/C18H27NO5S/c1-17(2,3)24-16(20)19-12-10-18(14-19,11-13-23-25(4,21)22)15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3
InChIKeyKFQBEBMYIHESNE-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate

tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate (PubChem CID 18464415) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
PubChem CID18464415
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Nametert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)(c2ccccc2)C1
InChIInChI=1S/C18H27NO5S/c1-17(2,3)24-16(20)19-12-10-18(14-19,11-13-23-25(4,21)22)15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3
InChIKeyKFQBEBMYIHESNE-UHFFFAOYSA-N
XLogP2.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
CID 163275627
tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 156709813
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate (CID 18464415) is tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is KFQBEBMYIHESNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-17(2,3)24-16(20)19-12-10-18(14-19,11-13-23-25(4,21)22)15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate?
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 18464415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).