2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid

C14H18FNO4 — CID 155503784

IUPAC2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C14H18FNO4/c15-11-1-3-12(4-2-11)20-6-5-16-8-10(7-14(18)19)13(17)9-16/h1-4,10,13,17H,5-9H2,(H,18,19)/t10-,13-/m1/s1
InChIKeyDBEZUTVLSWKISY-ZWNOBZJWSA-N
MW283.30 g/mol
LogP0.97
Rot. Bonds6

About 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid (PubChem CID 155503784) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid
PubChem CID155503784
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C14H18FNO4/c15-11-1-3-12(4-2-11)20-6-5-16-8-10(7-14(18)19)13(17)9-16/h1-4,10,13,17H,5-9H2,(H,18,19)/t10-,13-/m1/s1
InChIKeyDBEZUTVLSWKISY-ZWNOBZJWSA-N
XLogP0.97
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid (CID 155503784) is 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid is O=C(O)C[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1O.
What is the InChIKey of 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid?
The InChIKey is DBEZUTVLSWKISY-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H18FNO4/c15-11-1-3-12(4-2-11)20-6-5-16-8-10(7-14(18)19)13(17)9-16/h1-4,10,13,17H,5-9H2,(H,18,19)/t10-,13-/m1/s1.
What are the key properties of 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid has a molecular weight of 283.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 155503784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).