1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H13BrFNO4 — CID 120529642

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(C1COc2ccc(Br)cc21)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H13BrFNO4/c15-8-1-2-11-9(5-8)10(6-21-11)12(18)17-4-3-14(16,7-17)13(19)20/h1-2,5,10H,3-4,6-7H2,(H,19,20)
InChIKeyCGRPONMTAYJIJL-UHFFFAOYSA-N
MW358.16 g/mol
LogP1.95
Rot. Bonds2

About 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 120529642) has the molecular formula C14H13BrFNO4 and a molecular weight of 358.16 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID120529642
Molecular FormulaC14H13BrFNO4
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(C1COc2ccc(Br)cc21)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H13BrFNO4/c15-8-1-2-11-9(5-8)10(6-21-11)12(18)17-4-3-14(16,7-17)13(19)20/h1-2,5,10H,3-4,6-7H2,(H,19,20)
InChIKeyCGRPONMTAYJIJL-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116875
(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 120537417
1-[1-(4-bromophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258301
1-[2-(4-bromophenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529678
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258071
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258108
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 120513418
7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid
CID 120524046

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 120529642) is 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(C1COc2ccc(Br)cc21)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is CGRPONMTAYJIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO4/c15-8-1-2-11-9(5-8)10(6-21-11)12(18)17-4-3-14(16,7-17)13(19)20/h1-2,5,10H,3-4,6-7H2,(H,19,20).
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 358.16 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).