(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone

C16H16BrNO3 — CID 110424514

IUPAC(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(c3ccco3)C2)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-20-15-5-4-11(9-13(15)17)16(19)18-7-6-12(10-18)14-3-2-8-21-14/h2-5,8-9,12H,6-7,10H2,1H3
InChIKeyLMJFHAKWYPCEJR-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.68
Rot. Bonds3

About (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 110424514) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
PubChem CID110424514
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(c3ccco3)C2)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-20-15-5-4-11(9-13(15)17)16(19)18-7-6-12(10-18)14-3-2-8-21-14/h2-5,8-9,12H,6-7,10H2,1H3
InChIKeyLMJFHAKWYPCEJR-UHFFFAOYSA-N
XLogP3.68
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
[3-(furan-2-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110423788
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
(3-bromo-5-fluorophenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 110612224
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 97212484
1-(3,4-dimethoxyphenyl)-4-[3-(furan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110424641
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110610262
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-4-methoxyphenyl)methanone
CID 81484800

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone (CID 110424514) is (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(c3ccco3)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LMJFHAKWYPCEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-15-5-4-11(9-13(15)17)16(19)18-7-6-12(10-18)14-3-2-8-21-14/h2-5,8-9,12H,6-7,10H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 350.21 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110424514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).