1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H23FN2O4S — CID 134699541

IUPAC1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1ccc(F)cc1CC(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1
InChIInChI=1S/C16H23FN2O4S/c1-11-4-5-14(17)6-12(11)7-16(21)19-8-13(15(20)9-19)10-24(22,23)18(2)3/h4-6,13,15,20H,7-10H2,1-3H3/t13-,15+/m0/s1
InChIKeyXDMRRLMXZUKYMJ-DZGCQCFKSA-N
MW358.44 g/mol
LogP0.39
Rot. Bonds5

About 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134699541) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134699541
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1ccc(F)cc1CC(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1
InChIInChI=1S/C16H23FN2O4S/c1-11-4-5-14(17)6-12(11)7-16(21)19-8-13(15(20)9-19)10-24(22,23)18(2)3/h4-6,13,15,20H,7-10H2,1-3H3/t13-,15+/m0/s1
InChIKeyXDMRRLMXZUKYMJ-DZGCQCFKSA-N
XLogP0.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134699541) is 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1ccc(F)cc1CC(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is XDMRRLMXZUKYMJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-11-4-5-14(17)6-12(11)7-16(21)19-8-13(15(20)9-19)10-24(22,23)18(2)3/h4-6,13,15,20H,7-10H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 358.44 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134699541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).