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

C9H16FNO2 — CID 167229550

IUPACethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C9H16FNO2/c1-2-13-9(12)4-3-8-5-7(10)6-11-8/h7-8,11H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyZTBHARHBQLVJIL-HTQZYQBOSA-N
MW189.23 g/mol
LogP1.03
Rot. Bonds4

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

ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate (PubChem CID 167229550) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate
PubChem CID167229550
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nameethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C9H16FNO2/c1-2-13-9(12)4-3-8-5-7(10)6-11-8/h7-8,11H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyZTBHARHBQLVJIL-HTQZYQBOSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate (CID 167229550) is ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate is CCOC(=O)CC[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate?
The InChIKey is ZTBHARHBQLVJIL-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-2-13-9(12)4-3-8-5-7(10)6-11-8/h7-8,11H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate?
ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate has a molecular weight of 189.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propanoate is sourced from PubChem (CID 167229550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).