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

C12H19FN4O4S — CID 134711555

IUPAC1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCOc1nc(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)ncc1F
InChIInChI=1S/C12H19FN4O4S/c1-16(2)22(19,20)7-8-5-17(6-10(8)18)12-14-4-9(13)11(15-12)21-3/h4,8,10,18H,5-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyVDZBAEOEQZWDLT-WCBMZHEXSA-N
MW334.37 g/mol
LogP-0.69
Rot. Bonds5

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

1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134711555) has the molecular formula C12H19FN4O4S and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134711555
Molecular FormulaC12H19FN4O4S
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCOc1nc(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)ncc1F
InChIInChI=1S/C12H19FN4O4S/c1-16(2)22(19,20)7-8-5-17(6-10(8)18)12-14-4-9(13)11(15-12)21-3/h4,8,10,18H,5-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyVDZBAEOEQZWDLT-WCBMZHEXSA-N
XLogP-0.69
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134711555) is 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is COc1nc(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)ncc1F.
What is the InChIKey of 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is VDZBAEOEQZWDLT-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H19FN4O4S/c1-16(2)22(19,20)7-8-5-17(6-10(8)18)12-14-4-9(13)11(15-12)21-3/h4,8,10,18H,5-7H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 334.37 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134711555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).