ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C17H19N3O6 — CID 40771915

IUPACethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)C[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H19N3O6/c1-4-26-17(23)15-10(3)18-14(21)8-12(15)16(22)19-13-6-5-11(20(24)25)7-9(13)2/h5-7,12H,4,8H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyFYOXWPCJGDCDAN-LBPRGKRZSA-N
MW361.35 g/mol
LogP1.81
Rot. Bonds5

About ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 40771915) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID40771915
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Nameethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)C[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H19N3O6/c1-4-26-17(23)15-10(3)18-14(21)8-12(15)16(22)19-13-6-5-11(20(24)25)7-9(13)2/h5-7,12H,4,8H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyFYOXWPCJGDCDAN-LBPRGKRZSA-N
XLogP1.81
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17067536
methyl 6-methyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17354869
ethyl 6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-1-phenyl-3,4-dihydropyridine-5-carboxylate
CID 17228737
ethyl 6-methyl-4-(naphthalen-1-ylcarbamoyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6500339
ethyl (4R)-4-[(4-ethoxycarbonylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7447036
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate
CID 135993928
(5R)-2-[(2R)-2-ethylpiperidin-1-yl]-N-(2-methyl-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028175
N-(2-methyl-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 2921214
methyl (4R)-4-[(2-ethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40771859
(5S)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742696
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 40771915) is ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)C[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is FYOXWPCJGDCDAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-4-26-17(23)15-10(3)18-14(21)8-12(15)16(22)19-13-6-5-11(20(24)25)7-9(13)2/h5-7,12H,4,8H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1.
What are the key properties of ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 40771915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).