1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone

C18H27NO3S — CID 124743823

IUPAC1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C18H27NO3S/c1-13(2)11-23(21,22)12-18(20)19-14(3)10-17(15(19)4)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12H2,1-4H3/t14-,15-,17+/m1/s1
InChIKeyZFGLJMHGNQZQJW-INMHGKMJSA-N
MW337.49 g/mol
LogP2.85
Rot. Bonds5

About 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone

1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone (PubChem CID 124743823) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
PubChem CID124743823
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C18H27NO3S/c1-13(2)11-23(21,22)12-18(20)19-14(3)10-17(15(19)4)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12H2,1-4H3/t14-,15-,17+/m1/s1
InChIKeyZFGLJMHGNQZQJW-INMHGKMJSA-N
XLogP2.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The IUPAC name of 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone (CID 124743823) is 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone is CC(C)CS(=O)(=O)CC(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C.
What is the InChIKey of 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The InChIKey is ZFGLJMHGNQZQJW-INMHGKMJSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13(2)11-23(21,22)12-18(20)19-14(3)10-17(15(19)4)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12H2,1-4H3/t14-,15-,17+/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone has a molecular weight of 337.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone is sourced from PubChem (CID 124743823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).