(3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C21H19BrFNO4 — CID 90826001

IUPAC(3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCCC(O)(C(=O)c1cccc2c1C(=O)O[C@]21CCNC1)c1ccc(Br)cc1F
InChIInChI=1S/C21H19BrFNO4/c1-2-21(27,14-7-6-12(22)10-16(14)23)18(25)13-4-3-5-15-17(13)19(26)28-20(15)8-9-24-11-20/h3-7,10,24,27H,2,8-9,11H2,1H3/t20-,21?/m0/s1
InChIKeyIVWSSAOCLBPLQV-BGERDNNASA-N
MW448.29 g/mol
LogP3.43
Rot. Bonds4

About (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 90826001) has the molecular formula C21H19BrFNO4 and a molecular weight of 448.29 g/mol. Its IUPAC name is (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID90826001
Molecular FormulaC21H19BrFNO4
Molecular Weight448.29 g/mol
Exact Mass447.05
IUPAC Name(3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCCC(O)(C(=O)c1cccc2c1C(=O)O[C@]21CCNC1)c1ccc(Br)cc1F
InChIInChI=1S/C21H19BrFNO4/c1-2-21(27,14-7-6-12(22)10-16(14)23)18(25)13-4-3-5-15-17(13)19(26)28-20(15)8-9-24-11-20/h3-7,10,24,27H,2,8-9,11H2,1H3/t20-,21?/m0/s1
InChIKeyIVWSSAOCLBPLQV-BGERDNNASA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one with MolForge

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Related Compounds

7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91055608
(3R)-7-(4-phenoxybenzoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91311461
7-hydroxyspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 84684567
7-[1-[4-(pyrrolidine-1-carbonyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91368224
7-(piperidine-1-carbonyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90952953
5-ethylspiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 178050346
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropyrrolidine-3-carboxamide;hydrochloride
CID 86780208
7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90741049
6-bromospiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride
CID 74889673
8-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 117103664
7-benzyl-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90701563
4-(4-bromo-2-fluorophenyl)piperidine-4-carboxylic acid
CID 150033708

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 90826001) is (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CCC(O)(C(=O)c1cccc2c1C(=O)O[C@]21CCNC1)c1ccc(Br)cc1F.
What is the InChIKey of (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is IVWSSAOCLBPLQV-BGERDNNASA-N. The full InChI is InChI=1S/C21H19BrFNO4/c1-2-21(27,14-7-6-12(22)10-16(14)23)18(25)13-4-3-5-15-17(13)19(26)28-20(15)8-9-24-11-20/h3-7,10,24,27H,2,8-9,11H2,1H3/t20-,21?/m0/s1.
What are the key properties of (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 448.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 90826001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).