methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate

C15H21NO5S — CID 91624730

IUPACmethyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO5S/c1-20-13-10-14(15(17)21-2)16(11-13)22(18,19)9-8-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyQNEGCQGBHYGNMB-UHFFFAOYSA-N
MW327.40 g/mol
LogP0.82
Rot. Bonds6

About methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate

methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 91624730) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID91624730
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO5S/c1-20-13-10-14(15(17)21-2)16(11-13)22(18,19)9-8-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyQNEGCQGBHYGNMB-UHFFFAOYSA-N
XLogP0.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate (CID 91624730) is methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(OC)CN1S(=O)(=O)CCc1ccccc1.
What is the InChIKey of methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is QNEGCQGBHYGNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-20-13-10-14(15(17)21-2)16(11-13)22(18,19)9-8-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3.
What are the key properties of methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91624730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).