2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide

C13H17FN2O3 — CID 107675691

IUPAC2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCNC1)C(=O)c1ccc(O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-16(8-13(19)4-5-15-7-13)12(18)10-3-2-9(17)6-11(10)14/h2-3,6,15,17,19H,4-5,7-8H2,1H3
InChIKeyITXFQXNHFLTALM-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.33
Rot. Bonds3

About 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide

2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide (PubChem CID 107675691) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
PubChem CID107675691
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCNC1)C(=O)c1ccc(O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-16(8-13(19)4-5-15-7-13)12(18)10-3-2-9(17)6-11(10)14/h2-3,6,15,17,19H,4-5,7-8H2,1H3
InChIKeyITXFQXNHFLTALM-UHFFFAOYSA-N
XLogP0.33
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,2-dimethylbenzamide
CID 107671368
2-chloro-5-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 106500908
3,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 114760212
2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N,4-dimethylbenzamide
CID 115759983
N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methoxy-N,5-dimethylbenzamide
CID 114760445
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzamide
CID 115760193
4-hydroxy-N-[(1-hydroxycyclopentyl)methyl]-N,2-dimethylbenzamide
CID 103867312
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,3,4-trimethylbenzamide
CID 114760455
2-(4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylacetamide
CID 114760166
3-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-N-methylbenzamide
CID 114760478
N-[(3-hydroxypyrrolidin-3-yl)methyl]-2,3-dimethoxy-N-methylbenzamide
CID 114760377
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methyl-4-propan-2-ylbenzamide
CID 114760168

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide (CID 107675691) is 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide is CN(CC1(O)CCNC1)C(=O)c1ccc(O)cc1F.
What is the InChIKey of 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide?
The InChIKey is ITXFQXNHFLTALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-16(8-13(19)4-5-15-7-13)12(18)10-3-2-9(17)6-11(10)14/h2-3,6,15,17,19H,4-5,7-8H2,1H3.
What are the key properties of 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide?
2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide has a molecular weight of 268.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 107675691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).