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

C16H18N2O5 — CID 760038

IUPACpropan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])CC(=O)N1
InChIInChI=1S/C16H18N2O5/c1-9(2)23-16(20)15-10(3)17-14(19)8-12(15)11-6-4-5-7-13(11)18(21)22/h4-7,9,12H,8H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyBZCPDGMOYIBBFX-LBPRGKRZSA-N
MW318.33 g/mol
LogP2.42
Rot. Bonds4

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

propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 760038) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID760038
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namepropan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])CC(=O)N1
InChIInChI=1S/C16H18N2O5/c1-9(2)23-16(20)15-10(3)17-14(19)8-12(15)11-6-4-5-7-13(11)18(21)22/h4-7,9,12H,8H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyBZCPDGMOYIBBFX-LBPRGKRZSA-N
XLogP2.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412596
cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412704
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263
2-methylsulfanylethyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412818
2-phenoxyethyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412541
(4-methoxyphenyl)methyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312519
oxolan-2-ylmethyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312542
propan-2-yl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 722621
propan-2-yl 2-amino-7-methyl-5-(2-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135464272
methyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 132504832
methyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6923383
[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 760038) is propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])CC(=O)N1.
What is the InChIKey of propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is BZCPDGMOYIBBFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-9(2)23-16(20)15-10(3)17-14(19)8-12(15)11-6-4-5-7-13(11)18(21)22/h4-7,9,12H,8H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 760038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).