2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid

C13H17BrN2O2 — CID 113394093

IUPAC2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)cn1)C1CCCC1
InChIInChI=1S/C13H17BrN2O2/c14-10-5-6-11(15-7-10)8-16(9-13(17)18)12-3-1-2-4-12/h5-7,12H,1-4,8-9H2,(H,17,18)
InChIKeyASNAHPCEUGXXAN-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.67
Rot. Bonds5

About 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid

2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid (PubChem CID 113394093) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid
PubChem CID113394093
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)cn1)C1CCCC1
InChIInChI=1S/C13H17BrN2O2/c14-10-5-6-11(15-7-10)8-16(9-13(17)18)12-3-1-2-4-12/h5-7,12H,1-4,8-9H2,(H,17,18)
InChIKeyASNAHPCEUGXXAN-UHFFFAOYSA-N
XLogP2.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid (CID 113394093) is 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid is O=C(O)CN(Cc1ccc(Br)cn1)C1CCCC1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid?
The InChIKey is ASNAHPCEUGXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-10-5-6-11(15-7-10)8-16(9-13(17)18)12-3-1-2-4-12/h5-7,12H,1-4,8-9H2,(H,17,18).
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid?
2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid has a molecular weight of 313.19 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid is sourced from PubChem (CID 113394093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).