ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate

C9H14FNO4 — CID 177312501

IUPACethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(O)C1(F)CC1
InChIInChI=1S/C9H14FNO4/c1-2-15-8(14)7(13)11-5-6(12)9(10)3-4-9/h6,12H,2-5H2,1H3,(H,11,13)
InChIKeyCYFGLWPYQDYCGG-UHFFFAOYSA-N
MW219.21 g/mol
LogP-0.47
Rot. Bonds4

About ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate

ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate (PubChem CID 177312501) has the molecular formula C9H14FNO4 and a molecular weight of 219.21 g/mol. Its IUPAC name is ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate
PubChem CID177312501
Molecular FormulaC9H14FNO4
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(O)C1(F)CC1
InChIInChI=1S/C9H14FNO4/c1-2-15-8(14)7(13)11-5-6(12)9(10)3-4-9/h6,12H,2-5H2,1H3,(H,11,13)
InChIKeyCYFGLWPYQDYCGG-UHFFFAOYSA-N
XLogP-0.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate (CID 177312501) is ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NCC(O)C1(F)CC1.
What is the InChIKey of ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate?
The InChIKey is CYFGLWPYQDYCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO4/c1-2-15-8(14)7(13)11-5-6(12)9(10)3-4-9/h6,12H,2-5H2,1H3,(H,11,13).
What are the key properties of ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate?
ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate has a molecular weight of 219.21 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-fluorocyclopropyl)-2-hydroxyethyl]amino]-2-oxoacetate is sourced from PubChem (CID 177312501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).