(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine

C15H23NO4S — CID 124795214

IUPAC(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine
SMILESCOCCO[C@@H]1CCN(S(C)(=O)=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H23NO4S/c1-19-10-11-20-15-8-9-16(21(2,17)18)14(15)12-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyPGDMQAJVVWOAIV-HUUCEWRRSA-N
MW313.42 g/mol
LogP1.29
Rot. Bonds7

About (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine

(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine (PubChem CID 124795214) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine
PubChem CID124795214
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine
SMILESCOCCO[C@@H]1CCN(S(C)(=O)=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H23NO4S/c1-19-10-11-20-15-8-9-16(21(2,17)18)14(15)12-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyPGDMQAJVVWOAIV-HUUCEWRRSA-N
XLogP1.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R,3R)-1-cyclopropylsulfonyl-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 124797335
3-[[(2S,3S)-1-cyclopropylsulfonyl-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 97470594
(2S,3S)-2-benzyl-1-cyclopropylsulfonyl-3-methoxypyrrolidine
CID 97391960
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 97406726
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470143
1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 131697074
2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 124816993
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131697305
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838622
4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155848482
1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone
CID 124788434
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133141846

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine?
The IUPAC name of (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine (CID 124795214) is (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine.
What is the SMILES notation for (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine?
The canonical SMILES for (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine is COCCO[C@@H]1CCN(S(C)(=O)=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine?
The InChIKey is PGDMQAJVVWOAIV-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-19-10-11-20-15-8-9-16(21(2,17)18)14(15)12-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine?
(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine has a molecular weight of 313.42 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 124795214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).