tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate

C18H27NO6S — CID 86621938

IUPACtert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccccc2)C1COS(C)(=O)=O
InChIInChI=1S/C18H27NO6S/c1-18(2,3)25-17(20)19-11-10-16(15(19)13-24-26(4,21)22)23-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3
InChIKeyYEOVQLGOYXBFFR-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.56
Rot. Bonds6

About tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 86621938) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID86621938
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Nametert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccccc2)C1COS(C)(=O)=O
InChIInChI=1S/C18H27NO6S/c1-18(2,3)25-17(20)19-11-10-16(15(19)13-24-26(4,21)22)23-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3
InChIKeyYEOVQLGOYXBFFR-UHFFFAOYSA-N
XLogP2.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate (CID 86621938) is tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccccc2)C1COS(C)(=O)=O.
What is the InChIKey of tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is YEOVQLGOYXBFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-18(2,3)25-17(20)19-11-10-16(15(19)13-24-26(4,21)22)23-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3.
What are the key properties of tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86621938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).