(2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid

C18H18FNO4 — CID 118161374

IUPAC(2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@H](OCc2ccc(-c3ccc(F)cc3)cc2)[C@H]1O
InChIInChI=1S/C18H18FNO4/c19-14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-24-15-9-20-16(17(15)21)18(22)23/h1-8,15-17,20-21H,9-10H2,(H,22,23)/t15-,16+,17+/m0/s1
InChIKeyJCBKBJJFLOAHBF-GVDBMIGSSA-N
MW331.34 g/mol
LogP1.80
Rot. Bonds5

About (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid

(2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 118161374) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID118161374
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@H](OCc2ccc(-c3ccc(F)cc3)cc2)[C@H]1O
InChIInChI=1S/C18H18FNO4/c19-14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-24-15-9-20-16(17(15)21)18(22)23/h1-8,15-17,20-21H,9-10H2,(H,22,23)/t15-,16+,17+/m0/s1
InChIKeyJCBKBJJFLOAHBF-GVDBMIGSSA-N
XLogP1.80
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid (CID 118161374) is (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1NC[C@H](OCc2ccc(-c3ccc(F)cc3)cc2)[C@H]1O.
What is the InChIKey of (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JCBKBJJFLOAHBF-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-24-15-9-20-16(17(15)21)18(22)23/h1-8,15-17,20-21H,9-10H2,(H,22,23)/t15-,16+,17+/m0/s1.
What are the key properties of (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid?
(2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 331.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118161374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).