ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate

C17H24N2O6 — CID 3409235

IUPACethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H24N2O6/c1-2-24-17(21)13-7-9-18(10-8-13)11-15(20)12-25-16-5-3-14(4-6-16)19(22)23/h3-6,13,15,20H,2,7-12H2,1H3
InChIKeyPANZCADXQFMMJU-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.61
Rot. Bonds8

About ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate

ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate (PubChem CID 3409235) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
PubChem CID3409235
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nameethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H24N2O6/c1-2-24-17(21)13-7-9-18(10-8-13)11-15(20)12-25-16-5-3-14(4-6-16)19(22)23/h3-6,13,15,20H,2,7-12H2,1H3
InChIKeyPANZCADXQFMMJU-UHFFFAOYSA-N
XLogP1.61
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 92503993
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate
CID 3357686
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
CID 7187794
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 42443516
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891
1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 109415985
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate (CID 3409235) is ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(O)COc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate?
The InChIKey is PANZCADXQFMMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-2-24-17(21)13-7-9-18(10-8-13)11-15(20)12-25-16-5-3-14(4-6-16)19(22)23/h3-6,13,15,20H,2,7-12H2,1H3.
What are the key properties of ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate?
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 3409235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).