2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid

C12H15BrN2O2 — CID 117004212

IUPAC2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid
SMILESO=C(O)CNC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C12H15BrN2O2/c13-10-3-1-2-4-11(10)15-6-5-9(8-15)14-7-12(16)17/h1-4,9,14H,5-8H2,(H,16,17)
InChIKeyDXNGPSHRILPTEC-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.70
Rot. Bonds4

About 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid

2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid (PubChem CID 117004212) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid
PubChem CID117004212
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid
SMILESO=C(O)CNC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C12H15BrN2O2/c13-10-3-1-2-4-11(10)15-6-5-9(8-15)14-7-12(16)17/h1-4,9,14H,5-8H2,(H,16,17)
InChIKeyDXNGPSHRILPTEC-UHFFFAOYSA-N
XLogP1.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-N-ethylpiperidin-4-amine
CID 60862139
3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004291
3-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methylbutanamide
CID 120503919
(2S)-2-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 119884424
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119884373
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 96523423
N-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]furan-3-carboxamide
CID 95620420
1-(2-bromophenyl)-N-(1,3-oxazol-4-ylmethyl)pyrrolidin-3-amine
CID 119160309
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
2-[2-[4-[(2-amino-2-oxoethyl)amino]piperidin-1-yl]phenyl]acetic acid
CID 22615450
3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004302

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid (CID 117004212) is 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid is O=C(O)CNC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is DXNGPSHRILPTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-3-1-2-4-11(10)15-6-5-9(8-15)14-7-12(16)17/h1-4,9,14H,5-8H2,(H,16,17).
What are the key properties of 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid?
2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 299.17 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 117004212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).