5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid

C26H22BrNO5 — CID 170920554

IUPAC5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cc(Br)ccc1OC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C26H22BrNO5/c27-16-9-10-24(22(13-16)25(29)30)33-17-11-12-28(14-17)26(31)32-15-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-10,13,17,23H,11-12,14-15H2,(H,29,30)
InChIKeyBMMAVEGXKVKMIG-UHFFFAOYSA-N
MW508.37 g/mol
LogP5.55
Rot. Bonds5

About 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid

5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 170920554) has the molecular formula C26H22BrNO5 and a molecular weight of 508.37 g/mol. Its IUPAC name is 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid
PubChem CID170920554
Molecular FormulaC26H22BrNO5
Molecular Weight508.37 g/mol
Exact Mass507.07
IUPAC Name5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cc(Br)ccc1OC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C26H22BrNO5/c27-16-9-10-24(22(13-16)25(29)30)33-17-11-12-28(14-17)26(31)32-15-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-10,13,17,23H,11-12,14-15H2,(H,29,30)
InChIKeyBMMAVEGXKVKMIG-UHFFFAOYSA-N
XLogP5.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
6-bromo-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-4-carboxylic acid
CID 155970936
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
(3S,4S)-3-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167735642
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-3-carboxylic acid
CID 53395529
9H-fluoren-9-ylmethyl (4aR,7aS)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 178202530
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 4-[3-(1-methylpiperidin-4-yl)propyl]piperidine-1-carboxylate
CID 139393952
3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 146049077
9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid (CID 170920554) is 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid is O=C(O)c1cc(Br)ccc1OC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is BMMAVEGXKVKMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO5/c27-16-9-10-24(22(13-16)25(29)30)33-17-11-12-28(14-17)26(31)32-15-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-10,13,17,23H,11-12,14-15H2,(H,29,30).
What are the key properties of 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid?
5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 508.37 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 170920554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).