N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide

C18H18BrFN2O4 — CID 97257612

IUPACN-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide
SMILESO=C(Nc1cc(Br)ccc1F)C(=O)N1CCC[C@H]1C[C@@H](O)c1ccco1
InChIInChI=1S/C18H18BrFN2O4/c19-11-5-6-13(20)14(9-11)21-17(24)18(25)22-7-1-3-12(22)10-15(23)16-4-2-8-26-16/h2,4-6,8-9,12,15,23H,1,3,7,10H2,(H,21,24)/t12-,15+/m0/s1
InChIKeyFUZQLOQSBBLYHS-SWLSCSKDSA-N
MW425.25 g/mol
LogP3.23
Rot. Bonds4

About N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide

N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 97257612) has the molecular formula C18H18BrFN2O4 and a molecular weight of 425.25 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID97257612
Molecular FormulaC18H18BrFN2O4
Molecular Weight425.25 g/mol
Exact Mass424.04
IUPAC NameN-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide
SMILESO=C(Nc1cc(Br)ccc1F)C(=O)N1CCC[C@H]1C[C@@H](O)c1ccco1
InChIInChI=1S/C18H18BrFN2O4/c19-11-5-6-13(20)14(9-11)21-17(24)18(25)22-7-1-3-12(22)10-15(23)16-4-2-8-26-16/h2,4-6,8-9,12,15,23H,1,3,7,10H2,(H,21,24)/t12-,15+/m0/s1
InChIKeyFUZQLOQSBBLYHS-SWLSCSKDSA-N
XLogP3.23
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide
CID 97257609
2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide
CID 97257617
(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-N-methoxypyrrolidine-1-carboxamide
CID 99718766
(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-N-methoxypyrrolidine-1-carboxamide
CID 99718768
tert-butyl (2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidine-1-carboxylate
CID 97071886
(2R)-N-(dicyclopropylmethyl)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidine-1-carboxamide
CID 97224407
N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 124568699
2-(4-fluorophenoxy)-1-[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]ethanone
CID 97224650
(5-chlorofuran-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240265
(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 75387563
(1S)-2-[(2R)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]-1-(furan-2-yl)ethanol
CID 97239642
(2R)-N-(5-bromo-2-methylphenyl)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxamide
CID 97070958

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide (CID 97257612) is N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide is O=C(Nc1cc(Br)ccc1F)C(=O)N1CCC[C@H]1C[C@@H](O)c1ccco1.
What is the InChIKey of N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is FUZQLOQSBBLYHS-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H18BrFN2O4/c19-11-5-6-13(20)14(9-11)21-17(24)18(25)22-7-1-3-12(22)10-15(23)16-4-2-8-26-16/h2,4-6,8-9,12,15,23H,1,3,7,10H2,(H,21,24)/t12-,15+/m0/s1.
What are the key properties of N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide?
N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 425.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 97257612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).