4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid

C14H17BrN2O4 — CID 107814374

IUPAC4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C14H17BrN2O4/c15-11-2-1-10(13(19)20)7-12(11)16-14(21)17-5-3-9(8-17)4-6-18/h1-2,7,9,18H,3-6,8H2,(H,16,21)(H,19,20)
InChIKeyDAFOXDAKLPVARA-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.38
Rot. Bonds4

About 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid

4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (PubChem CID 107814374) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
PubChem CID107814374
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C14H17BrN2O4/c15-11-2-1-10(13(19)20)7-12(11)16-14(21)17-5-3-9(8-17)4-6-18/h1-2,7,9,18H,3-6,8H2,(H,16,21)(H,19,20)
InChIKeyDAFOXDAKLPVARA-UHFFFAOYSA-N
XLogP2.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 107814227
2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-methylbenzoic acid
CID 114799067
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 114799068
N-(2,5-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115667783
N-(2-fluorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 113241349
4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 114797323
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597823
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
N-(3-acetylphenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115647557
4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 107814220

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (CID 107814374) is 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)N2CCC(CCO)C2)c1.
What is the InChIKey of 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The InChIKey is DAFOXDAKLPVARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-11-2-1-10(13(19)20)7-12(11)16-14(21)17-5-3-9(8-17)4-6-18/h1-2,7,9,18H,3-6,8H2,(H,16,21)(H,19,20).
What are the key properties of 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 107814374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).