2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid

C12H15BrN2O2 — CID 117115126

IUPAC2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid
SMILESNC(C(=O)O)c1c(Br)cccc1N1CCCC1
InChIInChI=1S/C12H15BrN2O2/c13-8-4-3-5-9(15-6-1-2-7-15)10(8)11(14)12(16)17/h3-5,11H,1-2,6-7,14H2,(H,16,17)
InChIKeyTUYHYDWBPGDIQF-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.13
Rot. Bonds3

About 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid

2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid (PubChem CID 117115126) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid
PubChem CID117115126
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid
SMILESNC(C(=O)O)c1c(Br)cccc1N1CCCC1
InChIInChI=1S/C12H15BrN2O2/c13-8-4-3-5-9(15-6-1-2-7-15)10(8)11(14)12(16)17/h3-5,11H,1-2,6-7,14H2,(H,16,17)
InChIKeyTUYHYDWBPGDIQF-UHFFFAOYSA-N
XLogP2.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-6-pyrrolidin-1-ylphenyl)ethanol
CID 117113836
2-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-hydroxyacetic acid
CID 117108587
3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid
CID 117114900
2-bromo-6-pyrrolidin-1-ylbenzenesulfonamide
CID 168514192
2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid
CID 77128938
1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone
CID 114879594
2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
CID 114888271
(2S)-2-amino-2-(2,6-dichlorophenyl)acetic acid;hydrochloride
CID 162344171
2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid
CID 114083793
2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 114888260
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid (CID 117115126) is 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid is NC(C(=O)O)c1c(Br)cccc1N1CCCC1.
What is the InChIKey of 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid?
The InChIKey is TUYHYDWBPGDIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-8-4-3-5-9(15-6-1-2-7-15)10(8)11(14)12(16)17/h3-5,11H,1-2,6-7,14H2,(H,16,17).
What are the key properties of 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid?
2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid has a molecular weight of 299.17 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid is sourced from PubChem (CID 117115126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).