N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide

C13H16FNO3 — CID 118740101

IUPACN-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1F)[C@@H]1CC[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16FNO3/c1-15(10-6-7-11(16)12(10)17)13(18)8-4-2-3-5-9(8)14/h2-5,10-12,16-17H,6-7H2,1H3/t10-,11-,12-/m1/s1
InChIKeyATEKJJZTRRLYDZ-IJLUTSLNSA-N
MW253.27 g/mol
LogP0.78
Rot. Bonds2

About N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide

N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide (PubChem CID 118740101) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide
PubChem CID118740101
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC NameN-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1F)[C@@H]1CC[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16FNO3/c1-15(10-6-7-11(16)12(10)17)13(18)8-4-2-3-5-9(8)14/h2-5,10-12,16-17H,6-7H2,1H3/t10-,11-,12-/m1/s1
InChIKeyATEKJJZTRRLYDZ-IJLUTSLNSA-N
XLogP0.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US10214537, Example 153
CID 132220333
US10214537, Example 145
CID 132220323
N-[[(3S,4R)-3,4-dihydroxy-1-(methoxymethyl)cyclopentyl]methyl]-4-fluorobenzamide
CID 75368078
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-fluorophenyl)methanone
CID 97365320
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone
CID 97365326
N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2,5-difluoro-N-methylbenzamide
CID 110125144
2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
CID 110125662
(1-Benzoylpyrrolidin-2-yl)methanol
CID 11435665
(S)-(2-(hydroxymethyl)pyrrolidin-1-yl)(phenyl)methanone
CID 12830794
(3S*,4S*)-1-(4-fluoro-3-methylbenzoyl)piperidine-3,4-diol
CID 56893838
1-(2-Fluoro-4-methylbenzoyl)-4-(hydroxymethyl)-4-azepanol
CID 56898651
N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-fluorobenzamide
CID 75536633

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide (CID 118740101) is N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide is CN(C(=O)c1ccccc1F)[C@@H]1CC[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide?
The InChIKey is ATEKJJZTRRLYDZ-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-15(10-6-7-11(16)12(10)17)13(18)8-4-2-3-5-9(8)14/h2-5,10-12,16-17H,6-7H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide?
N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide has a molecular weight of 253.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 118740101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).