ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate

C19H22N2O5 — CID 2845409

IUPACethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1
InChIInChI=1S/C19H22N2O5/c1-2-25-19(22)14-9-11-20(12-10-14)13-15-7-8-18(26-15)16-5-3-4-6-17(16)21(23)24/h3-8,14H,2,9-13H2,1H3
InChIKeyYDCDUOTZGJHRMC-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.63
Rot. Bonds6

About ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 2845409) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
PubChem CID2845409
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1
InChIInChI=1S/C19H22N2O5/c1-2-25-19(22)14-9-11-20(12-10-14)13-15-7-8-18(26-15)16-5-3-4-6-17(16)21(23)24/h3-8,14H,2,9-13H2,1H3
InChIKeyYDCDUOTZGJHRMC-UHFFFAOYSA-N
XLogP3.63
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
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-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
CID 791307
(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol
CID 7443091
2-[(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160295
2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160294
4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine
CID 129136684
1-(2-methoxyphenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperazine
CID 1375626
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124427
ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
CID 6456240
(3aS,6aR)-2-[[5-(2-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045334
N,1-dimethyl-N-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-4-amine
CID 782059
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate (CID 2845409) is ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1.
What is the InChIKey of ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is YDCDUOTZGJHRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-2-25-19(22)14-9-11-20(12-10-14)13-15-7-8-18(26-15)16-5-3-4-6-17(16)21(23)24/h3-8,14H,2,9-13H2,1H3.
What are the key properties of ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 2845409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).