methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate

C13H16ClNO4 — CID 62729425

IUPACmethyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)C(C)CCl)cc1
InChIInChI=1S/C13H16ClNO4/c1-9(7-14)13(17)15-10-3-5-11(6-4-10)19-8-12(16)18-2/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyIZUAXTRDRXRTDR-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.05
Rot. Bonds6

About methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate

methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate (PubChem CID 62729425) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate
PubChem CID62729425
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)C(C)CCl)cc1
InChIInChI=1S/C13H16ClNO4/c1-9(7-14)13(17)15-10-3-5-11(6-4-10)19-8-12(16)18-2/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyIZUAXTRDRXRTDR-UHFFFAOYSA-N
XLogP2.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
CID 119283548
methyl 2-[4-[(2-amino-3-methylpentanoyl)amino]phenoxy]acetate
CID 43700551
methyl 2-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]phenoxy]acetate
CID 79011577
3-chloro-2-methyl-N-[4-(2-methylpropanoylamino)phenyl]propanamide
CID 55111079
methyl 2-[4-[(2-amino-3-methoxypropanoyl)amino]phenoxy]acetate
CID 81083437
3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid
CID 64895687
methyl 2-[4-[2-(2,4-dichlorophenoxy)propanoylamino]phenoxy]acetate
CID 55709148
(2-methoxy-2-oxoethyl) 2-[4-[(2-hydroxyacetyl)amino]phenoxy]acetate
CID 59253966
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
methyl 2-[3-(2-methylpentanoylamino)phenoxy]acetate
CID 60750976
2-[4-(2-methoxypropanoylamino)phenoxy]acetic acid
CID 112640150
N-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119723429

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate (CID 62729425) is methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)C(C)CCl)cc1.
What is the InChIKey of methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate?
The InChIKey is IZUAXTRDRXRTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9(7-14)13(17)15-10-3-5-11(6-4-10)19-8-12(16)18-2/h3-6,9H,7-8H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate?
methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate has a molecular weight of 285.73 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate is sourced from PubChem (CID 62729425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).