2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid

C13H15BrN2O3 — CID 81163589

IUPAC2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2cncc(Br)c2)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-10-4-9(6-15-7-10)12(19)16-8-13(2-1-3-13)5-11(17)18/h4,6-7H,1-3,5,8H2,(H,16,19)(H,17,18)
InChIKeyLXAYIQAGVCLXEW-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.22
Rot. Bonds5

About 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid

2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 81163589) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
PubChem CID81163589
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2cncc(Br)c2)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-10-4-9(6-15-7-10)12(19)16-8-13(2-1-3-13)5-11(17)18/h4,6-7H,1-3,5,8H2,(H,16,19)(H,17,18)
InChIKeyLXAYIQAGVCLXEW-UHFFFAOYSA-N
XLogP2.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[(5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 104785541
5-bromo-N-[(1-methoxycyclobutyl)methyl]pyridine-3-carboxamide
CID 103991115
5-bromo-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyridine-3-carboxamide
CID 55746088
5-bromo-N-[(3-methylpiperidin-3-yl)methyl]pyridine-3-carboxamide
CID 113400479
2-[1-[[(5,8-difluoroquinoline-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 166317263
5-bromo-N-[(4-methyloxan-4-yl)methyl]pyridine-3-carboxamide
CID 113252985
2-[1-[[(4-bromo-2-chlorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164709
2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81165414
3,5-dibromo-N-[[1-(bromomethyl)cyclopentyl]methyl]benzamide
CID 107975182
2-[1-[[(5-methylfuran-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 114818940
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-methylpyridine-3-carboxamide
CID 113294750
3,5-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107975178

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid (CID 81163589) is 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNC(=O)c2cncc(Br)c2)CCC1.
What is the InChIKey of 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is LXAYIQAGVCLXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-4-9(6-15-7-10)12(19)16-8-13(2-1-3-13)5-11(17)18/h4,6-7H,1-3,5,8H2,(H,16,19)(H,17,18).
What are the key properties of 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 327.18 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81163589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).