1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C18H26N2O5S — CID 134704035

IUPAC1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCCC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C18H26N2O5S/c1-19(2)26(24,25)13-15-11-20(12-17(15)22)18(23)10-6-9-16(21)14-7-4-3-5-8-14/h3-5,7-8,15,17,22H,6,9-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyOBRFXCGBNUQUGZ-DOTOQJQBSA-N
MW382.48 g/mol
LogP0.75
Rot. Bonds8

About 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134704035) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134704035
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCCC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C18H26N2O5S/c1-19(2)26(24,25)13-15-11-20(12-17(15)22)18(23)10-6-9-16(21)14-7-4-3-5-8-14/h3-5,7-8,15,17,22H,6,9-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyOBRFXCGBNUQUGZ-DOTOQJQBSA-N
XLogP0.75
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 171140355
1-[(3R,4R)-4-hydroxy-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 157017882
1-[(3R,4R)-4-hydroxy-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698478
1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714704
1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
CID 78087224
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697804
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-5-phenylpentane-1,5-dione
CID 71809402
1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702776
1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698952
1-[(3R,4R)-4-hydroxy-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155495570
1-[(3R,4S)-4-hydroxy-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 157014399
1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704737

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134704035) is 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCCC(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is OBRFXCGBNUQUGZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-19(2)26(24,25)13-15-11-20(12-17(15)22)18(23)10-6-9-16(21)14-7-4-3-5-8-14/h3-5,7-8,15,17,22H,6,9-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 382.48 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134704035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).