1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid

C17H16BrNO5 — CID 119356795

IUPAC1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C17H16BrNO5/c18-11-3-5-12(6-4-11)23-10-13-7-8-15(24-13)16(20)19-9-1-2-14(19)17(21)22/h3-8,14H,1-2,9-10H2,(H,21,22)
InChIKeyAWPWFQFYTRGXJX-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.31
Rot. Bonds5

About 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356795) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119356795
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C17H16BrNO5/c18-11-3-5-12(6-4-11)23-10-13-7-8-15(24-13)16(20)19-9-1-2-14(19)17(21)22/h3-8,14H,1-2,9-10H2,(H,21,22)
InChIKeyAWPWFQFYTRGXJX-UHFFFAOYSA-N
XLogP3.31
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355659
(3-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119379806
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone
CID 119472053
1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
CID 91644849
[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119411658
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 124700763
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 122148050
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119416732
(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
CID 124702289
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119634045
(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 119356795) is 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AWPWFQFYTRGXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c18-11-3-5-12(6-4-11)23-10-13-7-8-15(24-13)16(20)19-9-1-2-14(19)17(21)22/h3-8,14H,1-2,9-10H2,(H,21,22).
What are the key properties of 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 394.22 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).