methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate

C13H12FNO2 — CID 101376087

IUPACmethyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CNC=C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H12FNO2/c1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9/h2-8,11,15H,1H3/t11-/m0/s1
InChIKeyQEUGFHFWTFNEDP-NSHDSACASA-N
MW233.24 g/mol
LogP2.08
Rot. Bonds2

About methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate

methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 101376087) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID101376087
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Namemethyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CNC=C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H12FNO2/c1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9/h2-8,11,15H,1H3/t11-/m0/s1
InChIKeyQEUGFHFWTFNEDP-NSHDSACASA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate (CID 101376087) is methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=CNC=C[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QEUGFHFWTFNEDP-NSHDSACASA-N. The full InChI is InChI=1S/C13H12FNO2/c1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9/h2-8,11,15H,1H3/t11-/m0/s1.
What are the key properties of methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 101376087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).