(2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate

C13H16ClNO4 — CID 4036069

IUPAC(2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(N)=O
InChIInChI=1S/C13H16ClNO4/c1-9-7-10(14)4-5-11(9)18-6-2-3-13(17)19-8-12(15)16/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16)
InChIKeyNTCRZVXMDMTENH-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.84
Rot. Bonds7

About (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate

(2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 4036069) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID4036069
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name(2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(N)=O
InChIInChI=1S/C13H16ClNO4/c1-9-7-10(14)4-5-11(9)18-6-2-3-13(17)19-8-12(15)16/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16)
InChIKeyNTCRZVXMDMTENH-UHFFFAOYSA-N
XLogP1.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate (CID 4036069) is (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is NTCRZVXMDMTENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9-7-10(14)4-5-11(9)18-6-2-3-13(17)19-8-12(15)16/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16).
What are the key properties of (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate?
(2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 285.73 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 4036069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).