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

C16H20N2O5 — CID 134158951

IUPACethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H20N2O5/c1-2-23-16(20)13-7-9-17(10-8-13)11-15(19)12-3-5-14(6-4-12)18(21)22/h3-7,15,19H,2,8-11H2,1H3
InChIKeyKLQLXBKNIDDRQI-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.82
Rot. Bonds6

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

ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 134158951) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID134158951
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H20N2O5/c1-2-23-16(20)13-7-9-17(10-8-13)11-15(19)12-3-5-14(6-4-12)18(21)22/h3-7,15,19H,2,8-11H2,1H3
InChIKeyKLQLXBKNIDDRQI-UHFFFAOYSA-N
XLogP1.82
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
ethyl 1-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 3304100
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol
CID 66572281
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
(1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol
CID 95401994
(1S)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol
CID 95401995
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate (CID 134158951) is ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)C1=CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is KLQLXBKNIDDRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-23-16(20)13-7-9-17(10-8-13)11-15(19)12-3-5-14(6-4-12)18(21)22/h3-7,15,19H,2,8-11H2,1H3.
What are the key properties of ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate?
ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 134158951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).