(2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid

C10H14FNO4 — CID 174215073

IUPAC(2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C10H14FNO4/c1-2-16-9(13)4-3-8-5-7(11)6-12(8)10(14)15/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)/b4-3+/t7-,8-/m1/s1
InChIKeyYKSTYWAYCJLKQE-ATXJSMISSA-N
MW231.22 g/mol
LogP1.20
Rot. Bonds3

About (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 174215073) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID174215073
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name(2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C10H14FNO4/c1-2-16-9(13)4-3-8-5-7(11)6-12(8)10(14)15/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)/b4-3+/t7-,8-/m1/s1
InChIKeyYKSTYWAYCJLKQE-ATXJSMISSA-N
XLogP1.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 174215073) is (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid is CCOC(=O)/C=C/[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is YKSTYWAYCJLKQE-ATXJSMISSA-N. The full InChI is InChI=1S/C10H14FNO4/c1-2-16-9(13)4-3-8-5-7(11)6-12(8)10(14)15/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)/b4-3+/t7-,8-/m1/s1.
What are the key properties of (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 231.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174215073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).