1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C15H23FN2O4S — CID 134707476

IUPAC1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCOc1c(F)cccc1CN1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1
InChIInChI=1S/C15H23FN2O4S/c1-17(2)23(20,21)10-12-8-18(9-14(12)19)7-11-5-4-6-13(16)15(11)22-3/h4-6,12,14,19H,7-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyUKUAVGYKSRWZBL-GXTWGEPZSA-N
MW346.42 g/mol
LogP0.52
Rot. Bonds6

About 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134707476) has the molecular formula C15H23FN2O4S and a molecular weight of 346.42 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134707476
Molecular FormulaC15H23FN2O4S
Molecular Weight346.42 g/mol
Exact Mass346.14
IUPAC Name1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCOc1c(F)cccc1CN1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1
InChIInChI=1S/C15H23FN2O4S/c1-17(2)23(20,21)10-12-8-18(9-14(12)19)7-11-5-4-6-13(16)15(11)22-3/h4-6,12,14,19H,7-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyUKUAVGYKSRWZBL-GXTWGEPZSA-N
XLogP0.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134707476) is 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is COc1c(F)cccc1CN1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is UKUAVGYKSRWZBL-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H23FN2O4S/c1-17(2)23(20,21)10-12-8-18(9-14(12)19)7-11-5-4-6-13(16)15(11)22-3/h4-6,12,14,19H,7-10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 346.42 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134707476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).