propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C16H17BrFNO3 — CID 1038838

IUPACpropan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)c(Br)c2)CC(=O)N1
InChIInChI=1S/C16H17BrFNO3/c1-8(2)22-16(21)15-9(3)19-14(20)7-11(15)10-4-5-13(18)12(17)6-10/h4-6,8,11H,7H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyVPZCEGRVWZZNGJ-NSHDSACASA-N
MW370.22 g/mol
LogP3.42
Rot. Bonds3

About propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 1038838) has the molecular formula C16H17BrFNO3 and a molecular weight of 370.22 g/mol. Its IUPAC name is propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID1038838
Molecular FormulaC16H17BrFNO3
Molecular Weight370.22 g/mol
Exact Mass369.04
IUPAC Namepropan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)c(Br)c2)CC(=O)N1
InChIInChI=1S/C16H17BrFNO3/c1-8(2)22-16(21)15-9(3)19-14(20)7-11(15)10-4-5-13(18)12(17)6-10/h4-6,8,11H,7H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyVPZCEGRVWZZNGJ-NSHDSACASA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488631
[(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645268
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
propan-2-yl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 678069
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 760038
propan-2-yl 6-methyl-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3152119
[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774
4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 3244116
methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449173
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101
[(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645043

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 1038838) is propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)c(Br)c2)CC(=O)N1.
What is the InChIKey of propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is VPZCEGRVWZZNGJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrFNO3/c1-8(2)22-16(21)15-9(3)19-14(20)7-11(15)10-4-5-13(18)12(17)6-10/h4-6,8,11H,7H2,1-3H3,(H,19,20)/t11-/m0/s1.
What are the key properties of propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 370.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 1038838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).