2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid

C13H13Cl3N2O3 — CID 81165414

IUPAC2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2ncc(Cl)c(Cl)c2Cl)CCC1
InChIInChI=1S/C13H13Cl3N2O3/c14-7-5-17-11(10(16)9(7)15)12(21)18-6-13(2-1-3-13)4-8(19)20/h5H,1-4,6H2,(H,18,21)(H,19,20)
InChIKeyPHDYNTCJGOBNMG-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.42
Rot. Bonds5

About 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid

2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 81165414) has the molecular formula C13H13Cl3N2O3 and a molecular weight of 351.62 g/mol. Its IUPAC name is 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
PubChem CID81165414
Molecular FormulaC13H13Cl3N2O3
Molecular Weight351.62 g/mol
Exact Mass350.00
IUPAC Name2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2ncc(Cl)c(Cl)c2Cl)CCC1
InChIInChI=1S/C13H13Cl3N2O3/c14-7-5-17-11(10(16)9(7)15)12(21)18-6-13(2-1-3-13)4-8(19)20/h5H,1-4,6H2,(H,18,21)(H,19,20)
InChIKeyPHDYNTCJGOBNMG-UHFFFAOYSA-N
XLogP3.42
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[(5-fluoropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 104638357
2-[1-[[(2-chloro-5-hydroxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 106500375
2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81163589
2-[1-[[(4-bromo-2-chlorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164709
2-[1-[[(5,8-difluoroquinoline-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 166317263
3,4,5-trichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]pyridine-2-carboxamide
CID 107302208
2-[1-[[(5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 104785541
2-[1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81163722
2-[1-[[(6-fluoropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 115496519
2-[1-[[(2,6-dimethylpyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81164962
2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81165406
2-[1-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81165285

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid (CID 81165414) is 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNC(=O)c2ncc(Cl)c(Cl)c2Cl)CCC1.
What is the InChIKey of 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is PHDYNTCJGOBNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O3/c14-7-5-17-11(10(16)9(7)15)12(21)18-6-13(2-1-3-13)4-8(19)20/h5H,1-4,6H2,(H,18,21)(H,19,20).
What are the key properties of 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 351.62 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3,4,5-trichloropyridine-2-carbonyl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81165414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).