ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate

C15H20N2O5 — CID 6456240

IUPACethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N2O5/c1-2-22-15(19)12-5-7-16(8-6-12)10-11-3-4-14(18)13(9-11)17(20)21/h3-4,9,12,18H,2,5-8,10H2,1H3
InChIKeyNIMSSKJAOMEKQR-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.08
Rot. Bonds5

About ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate

ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate (PubChem CID 6456240) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
PubChem CID6456240
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N2O5/c1-2-22-15(19)12-5-7-16(8-6-12)10-11-3-4-14(18)13(9-11)17(20)21/h3-4,9,12,18H,2,5-8,10H2,1H3
InChIKeyNIMSSKJAOMEKQR-UHFFFAOYSA-N
XLogP2.08
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.08
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

ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
CID 791307
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
CID 2845409
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
ethyl 1-[1-[(4-ethylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 1080789
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
CID 122035703
ethyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-4-carboxylate
CID 113470964
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate (CID 6456240) is ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is NIMSSKJAOMEKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-2-22-15(19)12-5-7-16(8-6-12)10-11-3-4-14(18)13(9-11)17(20)21/h3-4,9,12,18H,2,5-8,10H2,1H3.
What are the key properties of ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 6456240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).