propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate

C20H21FN2O3 — CID 95803435

IUPACpropan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CCN(C(=O)c2ccccn2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3/c1-13(2)26-20(25)16-10-12-23(19(24)17-5-3-4-11-22-17)18(16)14-6-8-15(21)9-7-14/h3-9,11,13,16,18H,10,12H2,1-2H3/t16-,18-/m1/s1
InChIKeyKRFIJELNGMXTQW-SJLPKXTDSA-N
MW356.40 g/mol
LogP3.38
Rot. Bonds4

About propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate

propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 95803435) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate
PubChem CID95803435
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namepropan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CCN(C(=O)c2ccccn2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3/c1-13(2)26-20(25)16-10-12-23(19(24)17-5-3-4-11-22-17)18(16)14-6-8-15(21)9-7-14/h3-9,11,13,16,18H,10,12H2,1-2H3/t16-,18-/m1/s1
InChIKeyKRFIJELNGMXTQW-SJLPKXTDSA-N
XLogP3.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate (CID 95803435) is propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate is CC(C)OC(=O)[C@@H]1CCN(C(=O)c2ccccn2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is KRFIJELNGMXTQW-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13(2)26-20(25)16-10-12-23(19(24)17-5-3-4-11-22-17)18(16)14-6-8-15(21)9-7-14/h3-9,11,13,16,18H,10,12H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate?
propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 95803435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).