ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H22N2O4 — CID 69375388

IUPACethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(C(C)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N2O4/c1-3-23-17(20)18-10-8-15(9-11-18)13(2)12-14-4-6-16(7-5-14)19(21)22/h4-8,13H,3,9-12H2,1-2H3
InChIKeyKRKZGXGSQNQHJW-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.56
Rot. Bonds5

About ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 69375388) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID69375388
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(C(C)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N2O4/c1-3-23-17(20)18-10-8-15(9-11-18)13(2)12-14-4-6-16(7-5-14)19(21)22/h4-8,13H,3,9-12H2,1-2H3
InChIKeyKRKZGXGSQNQHJW-UHFFFAOYSA-N
XLogP3.56
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 13067814
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate
CID 134158951
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 69375388) is ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(C(C)Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KRKZGXGSQNQHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-23-17(20)18-10-8-15(9-11-18)13(2)12-14-4-6-16(7-5-14)19(21)22/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-nitrophenyl)propan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 69375388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).