6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid

C12H15BrN2O3 — CID 141356109

IUPAC6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid
SMILESNc1ccc(Br)c(OC[C@H]2CCCN2)c1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c13-8-3-4-9(14)10(12(16)17)11(8)18-6-7-2-1-5-15-7/h3-4,7,15H,1-2,5-6,14H2,(H,16,17)/t7-/m1/s1
InChIKeyHSZRFRHOJVVQTI-SSDOTTSWSA-N
MW315.17 g/mol
LogP1.86
Rot. Bonds4

About 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid

6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 141356109) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID141356109
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid
SMILESNc1ccc(Br)c(OC[C@H]2CCCN2)c1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c13-8-3-4-9(14)10(12(16)17)11(8)18-6-7-2-1-5-15-7/h3-4,7,15H,1-2,5-6,14H2,(H,16,17)/t7-/m1/s1
InChIKeyHSZRFRHOJVVQTI-SSDOTTSWSA-N
XLogP1.86
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-(piperidin-2-ylmethoxy)benzamide
CID 114887724
(4-bromophenyl)-[4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]methanone
CID 151594530
4-fluoro-2-(pyrrolidin-2-ylmethoxy)aniline
CID 117095591
(2R)-2-[(2,6-dichlorophenoxy)methyl]pyrrolidine
CID 102820117
pyrrolidin-2-ylmethyl carbonochloridate
CID 175149666
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
2-(pyrrolidin-2-ylmethoxy)pyridin-3-amine
CID 117096153
1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one
CID 175308522
3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid
CID 141036407
5-bromo-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 62347925
[(2S)-pyrrolidin-2-yl]methyl carbamate;hydrochloride
CID 139649266
methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
CID 117053306

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid (CID 141356109) is 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid is Nc1ccc(Br)c(OC[C@H]2CCCN2)c1C(=O)O.
What is the InChIKey of 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is HSZRFRHOJVVQTI-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-8-3-4-9(14)10(12(16)17)11(8)18-6-7-2-1-5-15-7/h3-4,7,15H,1-2,5-6,14H2,(H,16,17)/t7-/m1/s1.
What are the key properties of 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid?
6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 315.17 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-bromo-2-[[(2R)-pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 141356109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).