1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid

C16H16BrNO3 — CID 63032039

IUPAC1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(-c3ccc(Br)cc3)o2)C1
InChIInChI=1S/C16H16BrNO3/c17-13-3-1-11(2-4-13)15-6-5-14(21-15)10-18-8-7-12(9-18)16(19)20/h1-6,12H,7-10H2,(H,19,20)
InChIKeyRVGGHRBRPPULMG-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.62
Rot. Bonds4

About 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63032039) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID63032039
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(-c3ccc(Br)cc3)o2)C1
InChIInChI=1S/C16H16BrNO3/c17-13-3-1-11(2-4-13)15-6-5-14(21-15)10-18-8-7-12(9-18)16(19)20/h1-6,12H,7-10H2,(H,19,20)
InChIKeyRVGGHRBRPPULMG-UHFFFAOYSA-N
XLogP3.62
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036293
1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036365
1-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
CID 122035756
[1-[[5-(4-bromophenyl)furan-2-yl]methyl]piperidin-3-yl]methanol
CID 60642590
1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63031711
1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036361
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methylpyrrolidin-3-amine
CID 103576720
2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 77081374
(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
CID 63031361
1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124471
1-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030493

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 63032039) is 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc(-c3ccc(Br)cc3)o2)C1.
What is the InChIKey of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RVGGHRBRPPULMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-13-3-1-11(2-4-13)15-6-5-14(21-15)10-18-8-7-12(9-18)16(19)20/h1-6,12H,7-10H2,(H,19,20).
What are the key properties of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 350.21 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).