(1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate

C14H18ClNO4 — CID 5128909

IUPAC(1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OC(C)C(N)=O
InChIInChI=1S/C14H18ClNO4/c1-9-8-11(15)5-6-12(9)19-7-3-4-13(17)20-10(2)14(16)18/h5-6,8,10H,3-4,7H2,1-2H3,(H2,16,18)
InChIKeyLLVHEKQKWMEUKV-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.22
Rot. Bonds7

About (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate

(1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 5128909) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID5128909
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OC(C)C(N)=O
InChIInChI=1S/C14H18ClNO4/c1-9-8-11(15)5-6-12(9)19-7-3-4-13(17)20-10(2)14(16)18/h5-6,8,10H,3-4,7H2,1-2H3,(H2,16,18)
InChIKeyLLVHEKQKWMEUKV-UHFFFAOYSA-N
XLogP2.22
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.22
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 (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate (CID 5128909) is (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OC(C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is LLVHEKQKWMEUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-9-8-11(15)5-6-12(9)19-7-3-4-13(17)20-10(2)14(16)18/h5-6,8,10H,3-4,7H2,1-2H3,(H2,16,18).
What are the key properties of (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate?
(1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 299.75 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 5128909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).