2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide

C15H15FN2O4 — CID 167919768

IUPAC2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CN(C(=O)c2c(F)ccc3occc23)C[C@H]1O
InChIInChI=1S/C15H15FN2O4/c16-10-1-2-12-9(3-4-22-12)14(10)15(21)18-6-8(5-13(17)20)11(19)7-18/h1-4,8,11,19H,5-7H2,(H2,17,20)/t8-,11-/m1/s1
InChIKeyHXKMOOYPHVMSQK-LDYMZIIASA-N
MW306.29 g/mol
LogP0.88
Rot. Bonds3

About 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide

2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide (PubChem CID 167919768) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide
PubChem CID167919768
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CN(C(=O)c2c(F)ccc3occc23)C[C@H]1O
InChIInChI=1S/C15H15FN2O4/c16-10-1-2-12-9(3-4-22-12)14(10)15(21)18-6-8(5-13(17)20)11(19)7-18/h1-4,8,11,19H,5-7H2,(H2,17,20)/t8-,11-/m1/s1
InChIKeyHXKMOOYPHVMSQK-LDYMZIIASA-N
XLogP0.88
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[1-(5-fluoro-1-benzofuran-4-carbonyl)piperidin-4-yl]oxolane-3-carboxamide
CID 167894841
2-amino-1-(5-fluoro-1-benzofuran-4-yl)ethanone
CID 117283381
5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide
CID 167802304
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
CID 72937120
(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
CID 110203535
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 131889781
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56869344
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56875020
(4-amino-2-fluorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666987
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707878

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide (CID 167919768) is 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide is NC(=O)C[C@@H]1CN(C(=O)c2c(F)ccc3occc23)C[C@H]1O.
What is the InChIKey of 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide?
The InChIKey is HXKMOOYPHVMSQK-LDYMZIIASA-N. The full InChI is InChI=1S/C15H15FN2O4/c16-10-1-2-12-9(3-4-22-12)14(10)15(21)18-6-8(5-13(17)20)11(19)7-18/h1-4,8,11,19H,5-7H2,(H2,17,20)/t8-,11-/m1/s1.
What are the key properties of 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide?
2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide has a molecular weight of 306.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(5-fluoro-1-benzofuran-4-carbonyl)-4-hydroxypyrrolidin-3-yl]acetamide is sourced from PubChem (CID 167919768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).