methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate

C20H21FN2O3 — CID 118212316

IUPACmethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)c(F)c2)c1
InChIInChI=1S/C20H21FN2O3/c1-13(24)23-7-3-4-19(23)17-6-5-14(10-18(17)21)8-15-9-16(12-22-11-15)20(25)26-2/h5-6,9-12,19H,3-4,7-8H2,1-2H3
InChIKeyBNCZNHSMZSOYPB-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.28
Rot. Bonds4

About methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate

methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate (PubChem CID 118212316) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate
PubChem CID118212316
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namemethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)c(F)c2)c1
InChIInChI=1S/C20H21FN2O3/c1-13(24)23-7-3-4-19(23)17-6-5-14(10-18(17)21)8-15-9-16(12-22-11-15)20(25)26-2/h5-6,9-12,19H,3-4,7-8H2,1-2H3
InChIKeyBNCZNHSMZSOYPB-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate (CID 118212316) is methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)c(F)c2)c1.
What is the InChIKey of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate?
The InChIKey is BNCZNHSMZSOYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13(24)23-7-3-4-19(23)17-6-5-14(10-18(17)21)8-15-9-16(12-22-11-15)20(25)26-2/h5-6,9-12,19H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate?
methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 118212316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).