ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate

C9H14FNO3 — CID 153380859

IUPACethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1C[C@@H](F)CN1
InChIInChI=1S/C9H14FNO3/c1-2-14-9(13)4-8(12)7-3-6(10)5-11-7/h6-7,11H,2-5H2,1H3/t6-,7?/m1/s1
InChIKeyTYMPGAQWJGITBJ-ULUSZKPHSA-N
MW203.21 g/mol
LogP0.21
Rot. Bonds4

About ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate

ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate (PubChem CID 153380859) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate
PubChem CID153380859
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Nameethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1C[C@@H](F)CN1
InChIInChI=1S/C9H14FNO3/c1-2-14-9(13)4-8(12)7-3-6(10)5-11-7/h6-7,11H,2-5H2,1H3/t6-,7?/m1/s1
InChIKeyTYMPGAQWJGITBJ-ULUSZKPHSA-N
XLogP0.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate (CID 153380859) is ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate is CCOC(=O)CC(=O)C1C[C@@H](F)CN1.
What is the InChIKey of ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate?
The InChIKey is TYMPGAQWJGITBJ-ULUSZKPHSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-2-14-9(13)4-8(12)7-3-6(10)5-11-7/h6-7,11H,2-5H2,1H3/t6-,7?/m1/s1.
What are the key properties of ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate?
ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate has a molecular weight of 203.21 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate is sourced from PubChem (CID 153380859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).