[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate

C12H13ClFNO4 — CID 162517092

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate
SMILESCCOC(=O)[C@H](C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-3-18-11(16)6(2)19-12(17)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3/t6-/m0/s1
InChIKeyXKIGECLAPSGIDJ-LURJTMIESA-N
MW289.69 g/mol
LogP2.17
Rot. Bonds4

About [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate (PubChem CID 162517092) has the molecular formula C12H13ClFNO4 and a molecular weight of 289.69 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate
PubChem CID162517092
Molecular FormulaC12H13ClFNO4
Molecular Weight289.69 g/mol
Exact Mass289.05
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate
SMILESCCOC(=O)[C@H](C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-3-18-11(16)6(2)19-12(17)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3/t6-/m0/s1
InChIKeyXKIGECLAPSGIDJ-LURJTMIESA-N
XLogP2.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate (CID 162517092) is [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate is CCOC(=O)[C@H](C)OC(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate?
The InChIKey is XKIGECLAPSGIDJ-LURJTMIESA-N. The full InChI is InChI=1S/C12H13ClFNO4/c1-3-18-11(16)6(2)19-12(17)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3/t6-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate has a molecular weight of 289.69 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 162517092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).