ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate

C10H18FNO3 — CID 98051698

IUPACethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate
SMILES[H]/N=C(\OCC)[C@](F)(CCC)C(=O)OCC
InChIInChI=1S/C10H18FNO3/c1-4-7-10(11,8(12)14-5-2)9(13)15-6-3/h12H,4-7H2,1-3H3/b12-8-/t10-/m1/s1
InChIKeyPBQJWTWKVNHMCV-BKLZJWBFSA-N
MW219.26 g/mol
LogP2.07
Rot. Bonds6

About ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate

ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate (PubChem CID 98051698) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate
PubChem CID98051698
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Nameethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate
SMILES[H]/N=C(\OCC)[C@](F)(CCC)C(=O)OCC
InChIInChI=1S/C10H18FNO3/c1-4-7-10(11,8(12)14-5-2)9(13)15-6-3/h12H,4-7H2,1-3H3/b12-8-/t10-/m1/s1
InChIKeyPBQJWTWKVNHMCV-BKLZJWBFSA-N
XLogP2.07
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate?
The IUPAC name of ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate (CID 98051698) is ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate.
What is the SMILES notation for ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate?
The canonical SMILES for ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate is [H]/N=C(\OCC)[C@](F)(CCC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate?
The InChIKey is PBQJWTWKVNHMCV-BKLZJWBFSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-4-7-10(11,8(12)14-5-2)9(13)15-6-3/h12H,4-7H2,1-3H3/b12-8-/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate?
ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate has a molecular weight of 219.26 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate is sourced from PubChem (CID 98051698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).