2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid

C11H12ClNO4 — CID 116819583

IUPAC2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid
SMILESCc1cc(Cl)ccc1OC(=O)N(C)CC(=O)O
InChIInChI=1S/C11H12ClNO4/c1-7-5-8(12)3-4-9(7)17-11(16)13(2)6-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeySJUJQAOBRZSJPF-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.16
Rot. Bonds3

About 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid

2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid (PubChem CID 116819583) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid
PubChem CID116819583
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid
SMILESCc1cc(Cl)ccc1OC(=O)N(C)CC(=O)O
InChIInChI=1S/C11H12ClNO4/c1-7-5-8(12)3-4-9(7)17-11(16)13(2)6-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeySJUJQAOBRZSJPF-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-Allyl-4-chlorophenoxy)ethyl]dimethylamine oxalate
CID 2936055
2-[2-(4-Chloro-2-methylphenoxy)acetamido]acetic acid
CID 222648
(4-chloro-2-methylphenyl) N,N-diethylcarbamate
CID 57976629
{5-chloro-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopyridin-1(2H)-yl}acetic acid
CID 118054851
2-[4-[5-Chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]acetic acid
CID 118877932
Fumaric acid, monoamide, N,N-dimethyl-, 4-chloro-2-methylphenyl ester
CID 91712784
Carbamic acid, N,N-dimethyl-, 4-chloro-2-methylphenyl ester
CID 57976733
2-[[(E)-3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl]-methylamino]propanoic acid
CID 91645189
2-[3-[5-Chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid
CID 126804536
2-Hydroxy-N,N,N-trimethylethanaminium 2-(4-chloro-2-methylphenoxy)acetate (1:1)
CID 165360506
4-Chloro-2-(prop-2-en-1-yl)phenyl dimethylcarbamate
CID 225336
Ethyl 2-[(4-chloro-2,5-dimethylphenoxy)carbonylamino]acetate
CID 310271

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid (CID 116819583) is 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid is Cc1cc(Cl)ccc1OC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid?
The InChIKey is SJUJQAOBRZSJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-7-5-8(12)3-4-9(7)17-11(16)13(2)6-10(14)15/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid?
2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid has a molecular weight of 257.67 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid is sourced from PubChem (CID 116819583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).